1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H26N2O4 — CID 67957876

IUPAC1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cnccc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCCc1ccccc1
InChIInChI=1S/C30H26N2O4/c33-28(34)30(16-17-30)25-12-10-23(11-13-25)22-6-8-24(9-7-22)26-14-18-31-20-27(26)32-29(35)36-19-15-21-4-2-1-3-5-21/h1-14,18,20H,15-17,19H2,(H,32,35)(H,33,34)
InChIKeyKKLUTUJXXPKSAT-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.32
Rot. Bonds8

About 1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67957876) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID67957876
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cnccc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCCc1ccccc1
InChIInChI=1S/C30H26N2O4/c33-28(34)30(16-17-30)25-12-10-23(11-13-25)22-6-8-24(9-7-22)26-14-18-31-20-27(26)32-29(35)36-19-15-21-4-2-1-3-5-21/h1-14,18,20H,15-17,19H2,(H,32,35)(H,33,34)
InChIKeyKKLUTUJXXPKSAT-UHFFFAOYSA-N
XLogP6.32
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67957675
1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 57386878
1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265635
1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144534153
1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265614
1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67479465
1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 175106870
1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533464
2-[4-(2-fluorophenyl)phenyl]ethyl N-pyridin-3-ylcarbamate
CID 138674272
ethyl 1-[4-[4-[3-methyl-4-(2-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 67479593
1-[4-[4-[3-methyl-4-[2-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67479846
methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819505

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 67957876) is 1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(Nc1cnccc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCCc1ccccc1.
What is the InChIKey of 1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KKLUTUJXXPKSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c33-28(34)30(16-17-30)25-12-10-23(11-13-25)22-6-8-24(9-7-22)26-14-18-31-20-27(26)32-29(35)36-19-15-21-4-2-1-3-5-21/h1-14,18,20H,15-17,19H2,(H,32,35)(H,33,34).
What are the key properties of 1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67957876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).