(E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one

C30H22ClN3O2 — CID 11016471

IUPAC(E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc3cccnc3nc2Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C30H22ClN3O2/c1-36-26-15-9-21(10-16-26)27-19-23-3-2-18-32-29(23)34-30(27)33-25-13-7-22(8-14-25)28(35)17-6-20-4-11-24(31)12-5-20/h2-19H,1H3,(H,32,33,34)/b17-6+
InChIKeyQWCQCBWRUUSTNW-UBKPWBPPSA-N
MW491.98 g/mol
LogP7.60
Rot. Bonds7

About (E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one (PubChem CID 11016471) has the molecular formula C30H22ClN3O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one
PubChem CID11016471
Molecular FormulaC30H22ClN3O2
Molecular Weight491.98 g/mol
Exact Mass491.14
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc3cccnc3nc2Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C30H22ClN3O2/c1-36-26-15-9-21(10-16-26)27-19-23-3-2-18-32-29(23)34-30(27)33-25-13-7-22(8-14-25)28(35)17-6-20-4-11-24(31)12-5-20/h2-19H,1H3,(H,32,33,34)/b17-6+
InChIKeyQWCQCBWRUUSTNW-UBKPWBPPSA-N
XLogP7.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 161400508
5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 71384226
(2E,4E)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 127040918
(E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10600234
(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 71726330
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059909
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-N-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 155816048
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one (CID 11016471) is (E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one is COc1ccc(-c2cc3cccnc3nc2Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one?
The InChIKey is QWCQCBWRUUSTNW-UBKPWBPPSA-N. The full InChI is InChI=1S/C30H22ClN3O2/c1-36-26-15-9-21(10-16-26)27-19-23-3-2-18-32-29(23)34-30(27)33-25-13-7-22(8-14-25)28(35)17-6-20-4-11-24(31)12-5-20/h2-19H,1H3,(H,32,33,34)/b17-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one has a molecular weight of 491.98 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 11016471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).