methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate

C27H28ClNO5 — CID 68918930

About methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate

methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate (PubChem CID 68918930) has the molecular formula C27H28ClNO5 and a molecular weight of 481.98 g/mol. Its IUPAC name is methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate
• PubChem CID: 68918930
• Molecular Formula: C27H28ClNO5
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.17
• IUPAC Name: methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccc(C=C(C)C)n1-c1ccc(Cl)cc1C(O)c1cccc(OC)c1OC
• InChI: InChI=1S/C27H28ClNO5/c1-17(2)15-20-11-10-19(12-14-25(30)33-4)29(20)23-13-9-18(28)16-22(23)26(31)21-7-6-8-24(32-3)27(21)34-5/h6-16,26,31H,1-5H3
• InChIKey: LZOUPDHFJYJUKA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 69.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate?

The IUPAC name of methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate (CID 68918930) is methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate.

What is the SMILES notation for methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate?

The canonical SMILES for methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate is COC(=O)C=Cc1ccc(C=C(C)C)n1-c1ccc(Cl)cc1C(O)c1cccc(OC)c1OC.

What is the InChIKey of methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate?

The InChIKey is LZOUPDHFJYJUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5/c1-17(2)15-20-11-10-19(12-14-25(30)33-4)29(20)23-13-9-18(28)16-22(23)26(31)21-7-6-8-24(32-3)27(21)34-5/h6-16,26,31H,1-5H3.

What are the key properties of methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate?

methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate has a molecular weight of 481.98 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 68918930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).