(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

C30H30Br2ClN3O4 — CID 21172965

About (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 21172965) has the molecular formula C30H30Br2ClN3O4 and a molecular weight of 691.85 g/mol. Its IUPAC name is (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
• PubChem CID: 21172965
• Molecular Formula: C30H30Br2ClN3O4
• Molecular Weight: 691.85 g/mol
• Exact Mass: 689.03
• IUPAC Name: (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
• SMILES: CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4cc(Br)cc(Br)c4OC)cc3Cl)CC2)cc1
• InChI: InChI=1S/C30H30Br2ClN3O4/c1-3-16-40-24-8-4-20(5-9-24)30(38)36-14-12-35(13-15-36)27-10-7-23(19-26(27)33)34-28(37)11-6-21-17-22(31)18-25(32)29(21)39-2/h4-11,17-19H,3,12-16H2,1-2H3,(H,34,37)/b11-6+
• InChIKey: YMEIGJIVIWTZJX-IZZDOVSWSA-N
• XLogP: 7.28
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.85
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (CID 21172965) is (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4cc(Br)cc(Br)c4OC)cc3Cl)CC2)cc1.

What is the InChIKey of (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The InChIKey is YMEIGJIVIWTZJX-IZZDOVSWSA-N. The full InChI is InChI=1S/C30H30Br2ClN3O4/c1-3-16-40-24-8-4-20(5-9-24)30(38)36-14-12-35(13-15-36)27-10-7-23(19-26(27)33)34-28(37)11-6-21-17-22(31)18-25(32)29(21)39-2/h4-11,17-19H,3,12-16H2,1-2H3,(H,34,37)/b11-6+.

What are the key properties of (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 691.85 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 21172965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).