(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one

C30H27ClF4N4O3 — CID 58459006

IUPAC(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCC(F)(F)F
InChIInChI=1S/C30H27ClF4N4O3/c1-39(2)10-4-7-23(40)12-20-13-24-26(15-28(20)42-17-30(33,34)35)36-18-37-29(24)38-22-8-9-27(25(31)14-22)41-16-19-5-3-6-21(32)11-19/h3-9,11,13-15,18H,10,12,16-17H2,1-2H3,(H,36,37,38)/b7-4+
InChIKeyPGSMUKRHADVJJW-QPJJXVBHSA-N
MW603.02 g/mol
LogP6.92
Rot. Bonds12

About (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one

(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one (PubChem CID 58459006) has the molecular formula C30H27ClF4N4O3 and a molecular weight of 603.02 g/mol. Its IUPAC name is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
PubChem CID58459006
Molecular FormulaC30H27ClF4N4O3
Molecular Weight603.02 g/mol
Exact Mass602.17
IUPAC Name(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCC(F)(F)F
InChIInChI=1S/C30H27ClF4N4O3/c1-39(2)10-4-7-23(40)12-20-13-24-26(15-28(20)42-17-30(33,34)35)36-18-37-29(24)38-22-8-9-27(25(31)14-22)41-16-19-5-3-6-21(32)11-19/h3-9,11,13-15,18H,10,12,16-17H2,1-2H3,(H,36,37,38)/b7-4+
InChIKeyPGSMUKRHADVJJW-QPJJXVBHSA-N
XLogP6.92
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.02
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
The IUPAC name of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one (CID 58459006) is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
The canonical SMILES for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCC(F)(F)F.
What is the InChIKey of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
The InChIKey is PGSMUKRHADVJJW-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H27ClF4N4O3/c1-39(2)10-4-7-23(40)12-20-13-24-26(15-28(20)42-17-30(33,34)35)36-18-37-29(24)38-22-8-9-27(25(31)14-22)41-16-19-5-3-6-21(32)11-19/h3-9,11,13-15,18H,10,12,16-17H2,1-2H3,(H,36,37,38)/b7-4+.
What are the key properties of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one has a molecular weight of 603.02 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 58459006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).