ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate

C30H34ClNO8 — CID 71084501

About ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate

ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate (PubChem CID 71084501) has the molecular formula C30H34ClNO8 and a molecular weight of 572.05 g/mol. Its IUPAC name is ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
• PubChem CID: 71084501
• Molecular Formula: C30H34ClNO8
• Molecular Weight: 572.05 g/mol
• Exact Mass: 571.20
• IUPAC Name: ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
• SMILES: CCOC(=O)/C=C/C(=O)N(CC1=CCC(OC)C=C1OC)c1ccc(Cl)cc1C(O)c1cccc(OC)c1OC
• InChI: InChI=1S/C30H34ClNO8/c1-6-40-28(34)15-14-27(33)32(18-19-10-12-21(36-2)17-26(19)38-4)24-13-11-20(31)16-23(24)29(35)22-8-7-9-25(37-3)30(22)39-5/h7-11,13-17,21,29,35H,6,12,18H2,1-5H3/b15-14+
• InChIKey: IMYHHQAEDKBFQI-CCEZHUSRSA-N
• XLogP: 4.77
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.05
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate?

The IUPAC name of ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate (CID 71084501) is ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate.

What is the SMILES notation for ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate?

The canonical SMILES for ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N(CC1=CCC(OC)C=C1OC)c1ccc(Cl)cc1C(O)c1cccc(OC)c1OC.

What is the InChIKey of ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate?

The InChIKey is IMYHHQAEDKBFQI-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H34ClNO8/c1-6-40-28(34)15-14-27(33)32(18-19-10-12-21(36-2)17-26(19)38-4)24-13-11-20(31)16-23(24)29(35)22-8-7-9-25(37-3)30(22)39-5/h7-11,13-17,21,29,35H,6,12,18H2,1-5H3/b15-14+.

What are the key properties of ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate?

ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate has a molecular weight of 572.05 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 71084501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).