2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid

C28H29ClN2O6 — CID 68918714

About 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid

2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid (PubChem CID 68918714) has the molecular formula C28H29ClN2O6 and a molecular weight of 525.00 g/mol. Its IUPAC name is 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid
• PubChem CID: 68918714
• Molecular Formula: C28H29ClN2O6
• Molecular Weight: 525.00 g/mol
• Exact Mass: 524.17
• IUPAC Name: 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid
• SMILES: COc1cccc(C(O)c2cc(Cl)ccc2-n2cccc2C=CC(=O)ON2CCC(CC(=O)O)CC2)c1
• InChI: InChI=1S/C28H29ClN2O6/c1-36-23-6-2-4-20(17-23)28(35)24-18-21(29)7-9-25(24)31-13-3-5-22(31)8-10-27(34)37-30-14-11-19(12-15-30)16-26(32)33/h2-10,13,17-19,28,35H,11-12,14-16H2,1H3,(H,32,33)
• InChIKey: KSZGYWNPFAQSHM-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 101.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.00
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
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 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid (CID 68918714) is 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid is COc1cccc(C(O)c2cc(Cl)ccc2-n2cccc2C=CC(=O)ON2CCC(CC(=O)O)CC2)c1.

What is the InChIKey of 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid?

The InChIKey is KSZGYWNPFAQSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O6/c1-36-23-6-2-4-20(17-23)28(35)24-18-21(29)7-9-25(24)31-13-3-5-22(31)8-10-27(34)37-30-14-11-19(12-15-30)16-26(32)33/h2-10,13,17-19,28,35H,11-12,14-16H2,1H3,(H,32,33).

What are the key properties of 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid?

2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid has a molecular weight of 525.00 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid is sourced from PubChem (CID 68918714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).