methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate

C35H36O5 — CID 118119633

IUPACmethyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate
SMILESCCCCCCOc1c(-c2ccc(C(=O)OC)cc2)cc(-c2ccc(C)cc2)cc1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C35H36O5/c1-5-6-7-8-21-40-33-31(26-13-17-28(18-14-26)34(36)38-3)22-30(25-11-9-24(2)10-12-25)23-32(33)27-15-19-29(20-16-27)35(37)39-4/h9-20,22-23H,5-8,21H2,1-4H3
InChIKeyHFCXEXMPRJRQRK-UHFFFAOYSA-N
MW536.67 g/mol
LogP8.53
Rot. Bonds11

About methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate

methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate (PubChem CID 118119633) has the molecular formula C35H36O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate
PubChem CID118119633
Molecular FormulaC35H36O5
Molecular Weight536.67 g/mol
Exact Mass536.26
IUPAC Namemethyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate
SMILESCCCCCCOc1c(-c2ccc(C(=O)OC)cc2)cc(-c2ccc(C)cc2)cc1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C35H36O5/c1-5-6-7-8-21-40-33-31(26-13-17-28(18-14-26)34(36)38-3)22-30(25-11-9-24(2)10-12-25)23-32(33)27-15-19-29(20-16-27)35(37)39-4/h9-20,22-23H,5-8,21H2,1-4H3
InChIKeyHFCXEXMPRJRQRK-UHFFFAOYSA-N
XLogP8.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
CID 118103021
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
triacontyl 4-methylbenzoate
CID 151561667
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
CID 174783288
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate?
The IUPAC name of methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate (CID 118119633) is methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate is CCCCCCOc1c(-c2ccc(C(=O)OC)cc2)cc(-c2ccc(C)cc2)cc1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate?
The InChIKey is HFCXEXMPRJRQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O5/c1-5-6-7-8-21-40-33-31(26-13-17-28(18-14-26)34(36)38-3)22-30(25-11-9-24(2)10-12-25)23-32(33)27-15-19-29(20-16-27)35(37)39-4/h9-20,22-23H,5-8,21H2,1-4H3.
What are the key properties of methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate?
methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate has a molecular weight of 536.67 g/mol, XLogP of 8.53, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate is sourced from PubChem (CID 118119633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).