(E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide

C34H30ClFN4O4 — CID 58191949

About (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 58191949) has the molecular formula C34H30ClFN4O4 and a molecular weight of 613.09 g/mol. Its IUPAC name is (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide
• PubChem CID: 58191949
• Molecular Formula: C34H30ClFN4O4
• Molecular Weight: 613.09 g/mol
• Exact Mass: 612.19
• IUPAC Name: (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide
• SMILES: O=C(/C=C/C1=CC=C(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)C1)NOC1CCCCO1
• InChI: InChI=1S/C34H30ClFN4O4/c35-29-19-27(11-13-31(29)43-20-23-4-3-5-26(36)17-23)39-34-28-18-25(10-12-30(28)37-21-38-34)24-9-7-22(16-24)8-14-32(41)40-44-33-6-1-2-15-42-33/h3-5,7-14,17-19,21,33H,1-2,6,15-16,20H2,(H,40,41)(H,37,38,39)/b14-8+
• InChIKey: LTBHDCAHXUSUNV-RIYZIHGNSA-N
• XLogP: 7.59
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.09
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide?

The IUPAC name of (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 58191949) is (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/C1=CC=C(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)C1)NOC1CCCCO1.

What is the InChIKey of (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide?

The InChIKey is LTBHDCAHXUSUNV-RIYZIHGNSA-N. The full InChI is InChI=1S/C34H30ClFN4O4/c35-29-19-27(11-13-31(29)43-20-23-4-3-5-26(36)17-23)39-34-28-18-25(10-12-30(28)37-21-38-34)24-9-7-22(16-24)8-14-32(41)40-44-33-6-1-2-15-42-33/h3-5,7-14,17-19,21,33H,1-2,6,15-16,20H2,(H,40,41)(H,37,38,39)/b14-8+.

What are the key properties of (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide?

(E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 613.09 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]cyclopenta-1,3-dien-1-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 58191949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).