1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H25NO4 — CID 71265614

About 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265614) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265614
• Molecular Formula: C29H25NO4
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.18
• IUPAC Name: 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)C=CC1)OCc1ccccc1
• InChI: InChI=1S/C29H25NO4/c31-27(32)29(17-18-29)24-15-13-22(14-16-24)21-9-11-23(12-10-21)25-7-4-8-26(25)30-28(33)34-19-20-5-2-1-3-6-20/h1-7,9-16H,8,17-19H2,(H,30,33)(H,31,32)
• InChIKey: CABJECMQXVZWON-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71265614) is 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)C=CC1)OCc1ccccc1.

What is the InChIKey of 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is CABJECMQXVZWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c31-27(32)29(17-18-29)24-15-13-22(14-16-24)21-9-11-23(12-10-21)25-7-4-8-26(25)30-28(33)34-19-20-5-2-1-3-6-20/h1-7,9-16H,8,17-19H2,(H,30,33)(H,31,32).

What are the key properties of 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).