1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C28H24N2O4 — CID 71265635

IUPAC1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1[nH]ccc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCc1ccccc1
InChIInChI=1S/C28H24N2O4/c31-26(32)28(15-16-28)23-12-10-21(11-13-23)20-6-8-22(9-7-20)24-14-17-29-25(24)30-27(33)34-18-19-4-2-1-3-5-19/h1-14,17,29H,15-16,18H2,(H,30,33)(H,31,32)
InChIKeyZNTCMTBQPJKIPB-UHFFFAOYSA-N
MW452.51 g/mol
LogP6.21
Rot. Bonds7

About 1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265635) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71265635
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1[nH]ccc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCc1ccccc1
InChIInChI=1S/C28H24N2O4/c31-26(32)28(15-16-28)23-12-10-21(11-13-23)20-6-8-22(9-7-20)24-14-17-29-25(24)30-27(33)34-18-19-4-2-1-3-5-19/h1-14,17,29H,15-16,18H2,(H,30,33)(H,31,32)
InChIKeyZNTCMTBQPJKIPB-UHFFFAOYSA-N
XLogP6.21
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-[2-oxo-4-(phenylmethoxycarbonylamino)-3H-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266595
1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265614
1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144534153
1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533464
methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819505
benzyl 4-(4-phenylphenyl)piperidine-4-carboxylate
CID 52949668
1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89452048
1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67957876
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid
CID 167716374
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
1-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90046930

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71265635) is 1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(Nc1[nH]ccc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCc1ccccc1.
What is the InChIKey of 1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZNTCMTBQPJKIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-26(32)28(15-16-28)23-12-10-21(11-13-23)20-6-8-22(9-7-20)24-14-17-29-25(24)30-27(33)34-18-19-4-2-1-3-5-19/h1-14,17,29H,15-16,18H2,(H,30,33)(H,31,32).
What are the key properties of 1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).