10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one

C115H116O16 — CID 158691119

IUPAC10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one
SMILESCC.CC.CC.CC.CC(C)c1ccc2c(c1)C(=O)c1ccccc1C2.CCOC(=O)/C(=C/c1ccc(O)c(C)c1)CC.CCOC(=O)/C(=C/c1ccc(O)cc1)CC.O=C1OC(=O)c2cc3ccccc3cc21.O=C1c2ccccc2-c2ccccc21.O=C1c2ccccc2Cc2ccccc21.O=C=O.O=C=O.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C17H16O.C14H18O3.C14H10O.C13H16O3.C13H8O.C12H6O3.C12H10.C10H8.4C2H6.2CO2/c1-11(2)12-7-8-14-9-13-5-3-4-6-15(13)17(18)16(14)10-12;1-4-12(14(16)17-5-2)9-11-6-7-13(15)10(3)8-11;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;1-3-11(13(15)16-4-2)9-10-5-7-12(14)8-6-10;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;4*1-2;2*2-1-3/h3-8,10-11H,9H2,1-2H3;6-9,15H,4-5H2,1-3H3;1-8H,9H2;5-9,14H,3-4H2,1-2H3;1-8H;1-6H;1-10H;1-8H;4*1-2H3;;/b;12-9+;;11-9+;;;;;;;;;;
InChIKeyIGJABMQUDIQRCM-MWFVIRGESA-N
MW1754.18 g/mol
LogP26.75
Rot. Bonds10

About 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one

10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one (PubChem CID 158691119) has the molecular formula C115H116O16 and a molecular weight of 1754.18 g/mol. Its IUPAC name is 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one.

Molecular Properties

Compound Name10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one
PubChem CID158691119
Molecular FormulaC115H116O16
Molecular Weight1754.18 g/mol
Exact Mass1752.83
IUPAC Name10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one
SMILESCC.CC.CC.CC.CC(C)c1ccc2c(c1)C(=O)c1ccccc1C2.CCOC(=O)/C(=C/c1ccc(O)c(C)c1)CC.CCOC(=O)/C(=C/c1ccc(O)cc1)CC.O=C1OC(=O)c2cc3ccccc3cc21.O=C1c2ccccc2-c2ccccc21.O=C1c2ccccc2Cc2ccccc21.O=C=O.O=C=O.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C17H16O.C14H18O3.C14H10O.C13H16O3.C13H8O.C12H6O3.C12H10.C10H8.4C2H6.2CO2/c1-11(2)12-7-8-14-9-13-5-3-4-6-15(13)17(18)16(14)10-12;1-4-12(14(16)17-5-2)9-11-6-7-13(15)10(3)8-11;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;1-3-11(13(15)16-4-2)9-10-5-7-12(14)8-6-10;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;4*1-2;2*2-1-3/h3-8,10-11H,9H2,1-2H3;6-9,15H,4-5H2,1-3H3;1-8H,9H2;5-9,14H,3-4H2,1-2H3;1-8H;1-6H;1-10H;1-8H;4*1-2H3;;/b;12-9+;;11-9+;;;;;;;;;;
InChIKeyIGJABMQUDIQRCM-MWFVIRGESA-N
XLogP26.75
TPSA255.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.18
LogP ≤ 526.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one?
The IUPAC name of 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one (CID 158691119) is 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one.
What is the SMILES notation for 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one?
The canonical SMILES for 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one is CC.CC.CC.CC.CC(C)c1ccc2c(c1)C(=O)c1ccccc1C2.CCOC(=O)/C(=C/c1ccc(O)c(C)c1)CC.CCOC(=O)/C(=C/c1ccc(O)cc1)CC.O=C1OC(=O)c2cc3ccccc3cc21.O=C1c2ccccc2-c2ccccc21.O=C1c2ccccc2Cc2ccccc21.O=C=O.O=C=O.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.
What is the InChIKey of 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one?
The InChIKey is IGJABMQUDIQRCM-MWFVIRGESA-N. The full InChI is InChI=1S/C17H16O.C14H18O3.C14H10O.C13H16O3.C13H8O.C12H6O3.C12H10.C10H8.4C2H6.2CO2/c1-11(2)12-7-8-14-9-13-5-3-4-6-15(13)17(18)16(14)10-12;1-4-12(14(16)17-5-2)9-11-6-7-13(15)10(3)8-11;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;1-3-11(13(15)16-4-2)9-10-5-7-12(14)8-6-10;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;4*1-2;2*2-1-3/h3-8,10-11H,9H2,1-2H3;6-9,15H,4-5H2,1-3H3;1-8H,9H2;5-9,14H,3-4H2,1-2H3;1-8H;1-6H;1-10H;1-8H;4*1-2H3;;/b;12-9+;;11-9+;;;;;;;;;;.
What are the key properties of 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one?
10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one has a molecular weight of 1754.18 g/mol, XLogP of 26.75, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-anthracen-9-one;benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;bis(carbon dioxide);ethane;ethyl (2E)-2-[(4-hydroxy-3-methylphenyl)methylidene]butanoate;ethyl (2E)-2-[(4-hydroxyphenyl)methylidene]butanoate;fluoren-9-one;naphthalene;2-propan-2-yl-10H-anthracen-9-one is sourced from PubChem (CID 158691119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).