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

C30H25ClN2O4 — CID 67957675

IUPAC1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccncc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCCc1ccccc1Cl
InChIInChI=1S/C30H25ClN2O4/c31-26-4-2-1-3-23(26)14-18-37-29(36)33-27-13-17-32-19-25(27)22-7-5-20(6-8-22)21-9-11-24(12-10-21)30(15-16-30)28(34)35/h1-13,17,19H,14-16,18H2,(H,34,35)(H,32,33,36)
InChIKeyCOOQBZTYYJWDAJ-UHFFFAOYSA-N
MW512.99 g/mol
LogP6.98
Rot. Bonds8

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

1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67957675) has the molecular formula C30H25ClN2O4 and a molecular weight of 512.99 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID67957675
Molecular FormulaC30H25ClN2O4
Molecular Weight512.99 g/mol
Exact Mass512.15
IUPAC Name1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccncc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCCc1ccccc1Cl
InChIInChI=1S/C30H25ClN2O4/c31-26-4-2-1-3-23(26)14-18-37-29(36)33-27-13-17-32-19-25(27)22-7-5-20(6-8-22)21-9-11-24(12-10-21)30(15-16-30)28(34)35/h1-13,17,19H,14-16,18H2,(H,34,35)(H,32,33,36)
InChIKeyCOOQBZTYYJWDAJ-UHFFFAOYSA-N
XLogP6.98
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 67957675) is 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(Nc1ccncc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCCc1ccccc1Cl.
What is the InChIKey of 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is COOQBZTYYJWDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O4/c31-26-4-2-1-3-23(26)14-18-37-29(36)33-27-13-17-32-19-25(27)22-7-5-20(6-8-22)21-9-11-24(12-10-21)30(15-16-30)28(34)35/h1-13,17,19H,14-16,18H2,(H,34,35)(H,32,33,36).
What are the key properties of 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 512.99 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67957675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).