bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate

C90H90O12 — CID 158419480

IUPACbis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCc1ccc2c(c1)CCCC2)c1ccc(C(=O)OCc2ccc3c(c2)CCCC3)cc1.O=C(OCc1ccc2c(c1)CCCC2)c1cccc(C(=O)OCc2ccc3c(c2)CCCC3)c1.O=C(OCc1ccc2c(c1)CCCC2)c1ccccc1C(=O)OCc1ccc2c(c1)CCCC2
InChIInChI=1S/3C30H30O4/c31-29(33-19-21-13-15-23-7-1-3-9-25(23)17-21)27-11-5-6-12-28(27)30(32)34-20-22-14-16-24-8-2-4-10-26(24)18-22;31-29(33-19-21-12-14-23-6-1-3-8-25(23)16-21)27-10-5-11-28(18-27)30(32)34-20-22-13-15-24-7-2-4-9-26(24)17-22;31-29(33-19-21-9-11-23-5-1-3-7-27(23)17-21)25-13-15-26(16-14-25)30(32)34-20-22-10-12-24-6-2-4-8-28(24)18-22/h5-6,11-18H,1-4,7-10,19-20H2;5,10-18H,1-4,6-9,19-20H2;9-18H,1-8,19-20H2
InChIKeyHAHVZSJUIRCXJJ-UHFFFAOYSA-N
MW1363.70 g/mol
LogP18.47
Rot. Bonds18

About bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate

bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate (PubChem CID 158419480) has the molecular formula C90H90O12 and a molecular weight of 1363.70 g/mol. Its IUPAC name is bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate
PubChem CID158419480
Molecular FormulaC90H90O12
Molecular Weight1363.70 g/mol
Exact Mass1362.64
IUPAC Namebis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCc1ccc2c(c1)CCCC2)c1ccc(C(=O)OCc2ccc3c(c2)CCCC3)cc1.O=C(OCc1ccc2c(c1)CCCC2)c1cccc(C(=O)OCc2ccc3c(c2)CCCC3)c1.O=C(OCc1ccc2c(c1)CCCC2)c1ccccc1C(=O)OCc1ccc2c(c1)CCCC2
InChIInChI=1S/3C30H30O4/c31-29(33-19-21-13-15-23-7-1-3-9-25(23)17-21)27-11-5-6-12-28(27)30(32)34-20-22-14-16-24-8-2-4-10-26(24)18-22;31-29(33-19-21-12-14-23-6-1-3-8-25(23)16-21)27-10-5-11-28(18-27)30(32)34-20-22-13-15-24-7-2-4-9-26(24)17-22;31-29(33-19-21-9-11-23-5-1-3-7-27(23)17-21)25-13-15-26(16-14-25)30(32)34-20-22-10-12-24-6-2-4-8-28(24)18-22/h5-6,11-18H,1-4,7-10,19-20H2;5,10-18H,1-4,6-9,19-20H2;9-18H,1-8,19-20H2
InChIKeyHAHVZSJUIRCXJJ-UHFFFAOYSA-N
XLogP18.47
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.70
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
5,6,7,8-tetrahydronaphthalene-2-carbonyloxymethyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118313504
benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
CID 155410093
4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid
CID 91368628
2,3-dihydro-1H-inden-5-ylmethyl carbonochloridate
CID 83820869
benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
CID 90254651
benzyl benzoate
CID 2345
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7587823
ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704037
ethyl 2-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 17492553
bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
CID 68739678
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170318468

Frequently Asked Questions

What is the IUPAC name of bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate (CID 158419480) is bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate is O=C(OCc1ccc2c(c1)CCCC2)c1ccc(C(=O)OCc2ccc3c(c2)CCCC3)cc1.O=C(OCc1ccc2c(c1)CCCC2)c1cccc(C(=O)OCc2ccc3c(c2)CCCC3)c1.O=C(OCc1ccc2c(c1)CCCC2)c1ccccc1C(=O)OCc1ccc2c(c1)CCCC2.
What is the InChIKey of bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate?
The InChIKey is HAHVZSJUIRCXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H30O4/c31-29(33-19-21-13-15-23-7-1-3-9-25(23)17-21)27-11-5-6-12-28(27)30(32)34-20-22-14-16-24-8-2-4-10-26(24)18-22;31-29(33-19-21-12-14-23-6-1-3-8-25(23)16-21)27-10-5-11-28(18-27)30(32)34-20-22-13-15-24-7-2-4-9-26(24)17-22;31-29(33-19-21-9-11-23-5-1-3-7-27(23)17-21)25-13-15-26(16-14-25)30(32)34-20-22-10-12-24-6-2-4-8-28(24)18-22/h5-6,11-18H,1-4,7-10,19-20H2;5,10-18H,1-4,6-9,19-20H2;9-18H,1-8,19-20H2.
What are the key properties of bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate?
bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate has a molecular weight of 1363.70 g/mol, XLogP of 18.47, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 158419480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).