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

C27H25ClN2O7 — CID 118495522

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

(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 118495522) has the molecular formula C27H25ClN2O7 and a molecular weight of 524.96 g/mol. Its IUPAC name is (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-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-(2-nitrophenyl)prop-2-en-1-one
• PubChem CID: 118495522
• Molecular Formula: C27H25ClN2O7
• Molecular Weight: 524.96 g/mol
• Exact Mass: 524.14
• IUPAC Name: (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one
• SMILES: COc1cc(N/C=C\C(=O)c2ccccc2[N+](=O)[O-])c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Cl
• InChI: InChI=1S/C27H25ClN2O7/c1-34-24-16-21(29-12-11-23(31)19-7-5-6-8-22(19)30(32)33)18(15-20(24)28)10-9-17-13-25(35-2)27(37-4)26(14-17)36-3/h5-16,29H,1-4H3/b10-9-,12-11-
• InChIKey: BXLQVIFHYCLQKV-BASFJDSNSA-N
• XLogP: 6.26
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.96
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-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-(2-nitrophenyl)prop-2-en-1-one (CID 118495522) is (Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-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-(2-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-(2-nitrophenyl)prop-2-en-1-one is COc1cc(N/C=C\C(=O)c2ccccc2[N+](=O)[O-])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-(2-nitrophenyl)prop-2-en-1-one?

The InChIKey is BXLQVIFHYCLQKV-BASFJDSNSA-N. The full InChI is InChI=1S/C27H25ClN2O7/c1-34-24-16-21(29-12-11-23(31)19-7-5-6-8-22(19)30(32)33)18(15-20(24)28)10-9-17-13-25(35-2)27(37-4)26(14-17)36-3/h5-16,29H,1-4H3/b10-9-,12-11-.

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

(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 524.96 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 118495522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).