3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane

C106H126O12 — CID 161431696

IUPAC3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane
SMILESCC.CC.CC.CC.CCC.CCC.CCC.CCC1(OC(=O)COC(=O)c2ccc(C(C)C)cc2)CCCC1.Cc1cccc(O)c1.O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21.Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1.Oc1cccc2ccccc12
InChIInChI=1S/C28H18O4.C25H18O2.C19H26O4.C10H8O.C7H8O.3C3H8.4C2H6/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24;26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;1-4-19(11-5-6-12-19)23-17(20)13-22-18(21)16-9-7-15(8-10-16)14(2)3;11-10-7-3-5-8-4-1-2-6-9(8)10;1-6-3-2-4-7(8)5-6;3*1-3-2;4*1-2/h1-16,29-30H;1-16,26-27H;7-10,14H,4-6,11-13H2,1-3H3;1-7,11H;2-5,8H,1H3;3*3H2,1-2H3;4*1-2H3
InChIKeyVYCDMWSODABVMI-UHFFFAOYSA-N
MW1592.16 g/mol
LogP28.16
Rot. Bonds10

About 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane

3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane (PubChem CID 161431696) has the molecular formula C106H126O12 and a molecular weight of 1592.16 g/mol. Its IUPAC name is 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane.

Molecular Properties

Compound Name3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane
PubChem CID161431696
Molecular FormulaC106H126O12
Molecular Weight1592.16 g/mol
Exact Mass1590.92
IUPAC Name3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane
SMILESCC.CC.CC.CC.CCC.CCC.CCC.CCC1(OC(=O)COC(=O)c2ccc(C(C)C)cc2)CCCC1.Cc1cccc(O)c1.O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21.Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1.Oc1cccc2ccccc12
InChIInChI=1S/C28H18O4.C25H18O2.C19H26O4.C10H8O.C7H8O.3C3H8.4C2H6/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24;26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;1-4-19(11-5-6-12-19)23-17(20)13-22-18(21)16-9-7-15(8-10-16)14(2)3;11-10-7-3-5-8-4-1-2-6-9(8)10;1-6-3-2-4-7(8)5-6;3*1-3-2;4*1-2/h1-16,29-30H;1-16,26-27H;7-10,14H,4-6,11-13H2,1-3H3;1-7,11H;2-5,8H,1H3;3*3H2,1-2H3;4*1-2H3
InChIKeyVYCDMWSODABVMI-UHFFFAOYSA-N
XLogP28.16
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001592.16
LogP ≤ 528.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane?
The IUPAC name of 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane (CID 161431696) is 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane.
What is the SMILES notation for 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane?
The canonical SMILES for 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane is CC.CC.CC.CC.CCC.CCC.CCC.CCC1(OC(=O)COC(=O)c2ccc(C(C)C)cc2)CCCC1.Cc1cccc(O)c1.O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21.Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1.Oc1cccc2ccccc12.
What is the InChIKey of 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane?
The InChIKey is VYCDMWSODABVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4.C25H18O2.C19H26O4.C10H8O.C7H8O.3C3H8.4C2H6/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24;26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;1-4-19(11-5-6-12-19)23-17(20)13-22-18(21)16-9-7-15(8-10-16)14(2)3;11-10-7-3-5-8-4-1-2-6-9(8)10;1-6-3-2-4-7(8)5-6;3*1-3-2;4*1-2/h1-16,29-30H;1-16,26-27H;7-10,14H,4-6,11-13H2,1-3H3;1-7,11H;2-5,8H,1H3;3*3H2,1-2H3;4*1-2H3.
What are the key properties of 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane?
3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane has a molecular weight of 1592.16 g/mol, XLogP of 28.16, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-propan-2-ylbenzoate;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;3-methylphenol;naphthalen-1-ol;propane is sourced from PubChem (CID 161431696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).