[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone

C35H36O4 — CID 101304169

IUPAC[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone
SMILESCCCCOc1cccc(Cc2cccc(OCCCC)c2C(=O)c2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C35H36O4/c1-3-5-23-38-30-21-13-19-28(32(30)34(36)26-15-9-7-10-16-26)25-29-20-14-22-31(39-24-6-4-2)33(29)35(37)27-17-11-8-12-18-27/h7-22H,3-6,23-25H2,1-2H3
InChIKeyBDQPADRCMJEMMT-UHFFFAOYSA-N
MW520.67 g/mol
LogP8.10
Rot. Bonds14

About [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone

[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone (PubChem CID 101304169) has the molecular formula C35H36O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone
PubChem CID101304169
Molecular FormulaC35H36O4
Molecular Weight520.67 g/mol
Exact Mass520.26
IUPAC Name[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone
SMILESCCCCOc1cccc(Cc2cccc(OCCCC)c2C(=O)c2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C35H36O4/c1-3-5-23-38-30-21-13-19-28(32(30)34(36)26-15-9-7-10-16-26)25-29-20-14-22-31(39-24-6-4-2)33(29)35(37)27-17-11-8-12-18-27/h7-22H,3-6,23-25H2,1-2H3
InChIKeyBDQPADRCMJEMMT-UHFFFAOYSA-N
XLogP8.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone 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-benzoyl-3-butoxybenzoic acid
CID 21440121
(2-hydroxy-3-octoxyphenyl)-phenylmethanone
CID 18769406
(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
phenyl-(2-propoxyphenyl)methanone
CID 15556308
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
1-(2-butoxyphenyl)propan-2-one
CID 82161473
1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone
CID 174672738
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(2-benzoyl-3-methoxyphenyl)acetamide
CID 174500242
2,6-dibutoxy-N-(2-phenylethyl)benzamide
CID 3790486
1,3-bis(2-butoxyphenyl)urea
CID 17170447

Frequently Asked Questions

What is the IUPAC name of [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone?
The IUPAC name of [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone (CID 101304169) is [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone.
What is the SMILES notation for [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone?
The canonical SMILES for [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone is CCCCOc1cccc(Cc2cccc(OCCCC)c2C(=O)c2ccccc2)c1C(=O)c1ccccc1.
What is the InChIKey of [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone?
The InChIKey is BDQPADRCMJEMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O4/c1-3-5-23-38-30-21-13-19-28(32(30)34(36)26-15-9-7-10-16-26)25-29-20-14-22-31(39-24-6-4-2)33(29)35(37)27-17-11-8-12-18-27/h7-22H,3-6,23-25H2,1-2H3.
What are the key properties of [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone?
[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone has a molecular weight of 520.67 g/mol, XLogP of 8.10, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone is sourced from PubChem (CID 101304169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).