CID 10651757

C36H41O3 — CID 10651757

IUPAC—
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc([C]4[CH][CH][CH][CH]4)cc3)cc2)cc1
InChIInChI=1S/C36H41O3/c1-2-3-4-5-6-7-8-9-10-13-28-38-34-24-20-31(21-25-34)32-22-26-35(27-23-32)39-36(37)33-18-16-30(17-19-33)29-14-11-12-15-29/h11-12,14-27H,2-10,13,28H2,1H3
InChIKeyVDRNQDGRKGMRHS-UHFFFAOYSA-N
MW521.72 g/mol
LogP9.63
Rot. Bonds16

About CID 10651757

CID 10651757 (PubChem CID 10651757) has the molecular formula C36H41O3 and a molecular weight of 521.72 g/mol.

Molecular Properties

Compound NameCID 10651757
PubChem CID10651757
Molecular FormulaC36H41O3
Molecular Weight521.72 g/mol
Exact Mass521.31
IUPAC Name—
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc([C]4[CH][CH][CH][CH]4)cc3)cc2)cc1
InChIInChI=1S/C36H41O3/c1-2-3-4-5-6-7-8-9-10-13-28-38-34-24-20-31(21-25-34)32-22-26-35(27-23-32)39-36(37)33-18-16-30(17-19-33)29-14-11-12-15-29/h11-12,14-27H,2-10,13,28H2,1H3
InChIKeyVDRNQDGRKGMRHS-UHFFFAOYSA-N
XLogP9.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze CID 10651757 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

CID 10553730
CID 10553730
CID 11799857
CID 11799857
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of CID 10651757?
The IUPAC name of CID 10651757 (CID 10651757) is not available.
What is the SMILES notation for CID 10651757?
The canonical SMILES for CID 10651757 is CCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc([C]4[CH][CH][CH][CH]4)cc3)cc2)cc1.
What is the InChIKey of CID 10651757?
The InChIKey is VDRNQDGRKGMRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41O3/c1-2-3-4-5-6-7-8-9-10-13-28-38-34-24-20-31(21-25-34)32-22-26-35(27-23-32)39-36(37)33-18-16-30(17-19-33)29-14-11-12-15-29/h11-12,14-27H,2-10,13,28H2,1H3.
What are the key properties of CID 10651757?
CID 10651757 has a molecular weight of 521.72 g/mol, XLogP of 9.63, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10651757 is sourced from PubChem (CID 10651757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).