(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

C28H27ClN2O8 — CID 118495931

About (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 118495931) has the molecular formula C28H27ClN2O8 and a molecular weight of 554.98 g/mol. Its IUPAC name is (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 118495931
• Molecular Formula: C28H27ClN2O8
• Molecular Weight: 554.98 g/mol
• Exact Mass: 554.15
• IUPAC Name: (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
• SMILES: COc1cc(N/C=C\C(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Cl
• InChI: InChI=1S/C28H27ClN2O8/c1-35-24-9-8-19(15-22(24)31(33)34)23(32)10-11-30-21-16-25(36-2)20(29)14-18(21)7-6-17-12-26(37-3)28(39-5)27(13-17)38-4/h6-16,30H,1-5H3/b7-6-,11-10-
• InChIKey: BVIDBOAAPROXCA-QOXWLJPHSA-N
• XLogP: 6.27
• TPSA: 118.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.98
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?

The IUPAC name of (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (CID 118495931) is (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is COc1cc(N/C=C\C(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Cl.

What is the InChIKey of (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?

The InChIKey is BVIDBOAAPROXCA-QOXWLJPHSA-N. The full InChI is InChI=1S/C28H27ClN2O8/c1-35-24-9-8-19(15-22(24)31(33)34)23(32)10-11-30-21-16-25(36-2)20(29)14-18(21)7-6-17-12-26(37-3)28(39-5)27(13-17)38-4/h6-16,30H,1-5H3/b7-6-,11-10-.

What are the key properties of (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?

(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 554.98 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 118495931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).