1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid

C30H31NO4 — CID 59150884

IUPAC1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid
SMILESCCCCc1ccc(CC(=O)Cc2ccc(-c3ccc(C(=O)NC4(C(=O)O)CC4)cc3)cc2)cc1
InChIInChI=1S/C30H31NO4/c1-2-3-4-21-5-7-22(8-6-21)19-27(32)20-23-9-11-24(12-10-23)25-13-15-26(16-14-25)28(33)31-30(17-18-30)29(34)35/h5-16H,2-4,17-20H2,1H3,(H,31,33)(H,34,35)
InChIKeyLYYNQKINJCPMHZ-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.40
Rot. Bonds11

About 1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid

1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 59150884) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid
PubChem CID59150884
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid
SMILESCCCCc1ccc(CC(=O)Cc2ccc(-c3ccc(C(=O)NC4(C(=O)O)CC4)cc3)cc2)cc1
InChIInChI=1S/C30H31NO4/c1-2-3-4-21-5-7-22(8-6-21)19-27(32)20-23-9-11-24(12-10-23)25-13-15-26(16-14-25)28(33)31-30(17-18-30)29(34)35/h5-16H,2-4,17-20H2,1H3,(H,31,33)(H,34,35)
InChIKeyLYYNQKINJCPMHZ-UHFFFAOYSA-N
XLogP5.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid (CID 59150884) is 1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid is CCCCc1ccc(CC(=O)Cc2ccc(-c3ccc(C(=O)NC4(C(=O)O)CC4)cc3)cc2)cc1.
What is the InChIKey of 1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is LYYNQKINJCPMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-2-3-4-21-5-7-22(8-6-21)19-27(32)20-23-9-11-24(12-10-23)25-13-15-26(16-14-25)28(33)31-30(17-18-30)29(34)35/h5-16H,2-4,17-20H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid?
1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 469.58 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59150884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).