[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate

C24H22O4 — CID 17137945

IUPAC[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C(=O)OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C24H22O4/c1-18-7-5-11-21(17-18)24(26)28-22-14-12-20(13-15-22)23(25)27-16-6-10-19-8-3-2-4-9-19/h2-5,7-9,11-15,17H,6,10,16H2,1H3
InChIKeyIDOOFUAZCMJOHB-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.00
Rot. Bonds7

About [4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate

[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate (PubChem CID 17137945) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
PubChem CID17137945
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C(=O)OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C24H22O4/c1-18-7-5-11-21(17-18)24(26)28-22-14-12-20(13-15-22)23(25)27-16-6-10-19-8-3-2-4-9-19/h2-5,7-9,11-15,17H,6,10,16H2,1H3
InChIKeyIDOOFUAZCMJOHB-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate
CID 17138048
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
2-(4-benzoyloxyphenyl)ethyl 6-benzoyloxynaphthalene-2-carboxylate
CID 142376943
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
(4-acetylphenyl) 3-methylbenzoate
CID 795319

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate?
The IUPAC name of [4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate (CID 17137945) is [4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate?
The canonical SMILES for [4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(C(=O)OCCCc3ccccc3)cc2)c1.
What is the InChIKey of [4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate?
The InChIKey is IDOOFUAZCMJOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-18-7-5-11-21(17-18)24(26)28-22-14-12-20(13-15-22)23(25)27-16-6-10-19-8-3-2-4-9-19/h2-5,7-9,11-15,17H,6,10,16H2,1H3.
What are the key properties of [4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate?
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate has a molecular weight of 374.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate is sourced from PubChem (CID 17137945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).