4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid

C30H32ClN5O4 — CID 160756403

About 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid

4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 160756403) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 160756403
• Molecular Formula: C30H32ClN5O4
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.21
• IUPAC Name: 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CC(=O)C2C(C3CCCCC3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C30H32ClN5O4/c31-24-13-14-26(36-19-32-33-34-36)23(18-24)12-15-28(38)35-16-4-7-25(21-5-2-1-3-6-21)29(35)27(37)17-20-8-10-22(11-9-20)30(39)40/h8-15,18-19,21,25,29H,1-7,16-17H2,(H,39,40)/b15-12+
• InChIKey: WQYBUCQSPYSVCW-NTCAYCPXSA-N
• XLogP: 5.03
• TPSA: 118.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid (CID 160756403) is 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)C2C(C3CCCCC3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid?

The InChIKey is WQYBUCQSPYSVCW-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c31-24-13-14-26(36-19-32-33-34-36)23(18-24)12-15-28(38)35-16-4-7-25(21-5-2-1-3-6-21)29(35)27(37)17-20-8-10-22(11-9-20)30(39)40/h8-15,18-19,21,25,29H,1-7,16-17H2,(H,39,40)/b15-12+.

What are the key properties of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid?

4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 562.07 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 160756403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).