(E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide

C27H26N2O4 — CID 168864594

IUPAC(E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cc3c(c(-c4ccc(OC)nc4)c2)OC(C)(C)C=C3)cc1
InChIInChI=1S/C27H26N2O4/c1-27(2)14-13-19-15-18(5-11-24(30)29-21-7-9-22(31-3)10-8-21)16-23(26(19)33-27)20-6-12-25(32-4)28-17-20/h5-17H,1-4H3,(H,29,30)/b11-5+
InChIKeyIINWUWSNIQDFJE-VZUCSPMQSA-N
MW442.52 g/mol
LogP5.60
Rot. Bonds6

About (E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide

(E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide (PubChem CID 168864594) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
PubChem CID168864594
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cc3c(c(-c4ccc(OC)nc4)c2)OC(C)(C)C=C3)cc1
InChIInChI=1S/C27H26N2O4/c1-27(2)14-13-19-15-18(5-11-24(30)29-21-7-9-22(31-3)10-8-21)16-23(26(19)33-27)20-6-12-25(32-4)28-17-20/h5-17H,1-4H3,(H,29,30)/b11-5+
InChIKeyIINWUWSNIQDFJE-VZUCSPMQSA-N
XLogP5.60
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.60
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)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864587
(E)-N-(4-methoxyphenyl)-3-[8-(3-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864585
(E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 168864607
3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 175887990
(E)-3-(4-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 2547662
(E)-3-(3,4-dichlorophenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 162395253
(E)-3-(4-methoxyphenyl)-N-(2-methoxypyrimidin-5-yl)prop-2-enamide
CID 122301600
(E)-N-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)prop-2-enamide
CID 26515812
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
3-(3,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 76879130
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide (CID 168864594) is (E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2cc3c(c(-c4ccc(OC)nc4)c2)OC(C)(C)C=C3)cc1.
What is the InChIKey of (E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide?
The InChIKey is IINWUWSNIQDFJE-VZUCSPMQSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-27(2)14-13-19-15-18(5-11-24(30)29-21-7-9-22(31-3)10-8-21)16-23(26(19)33-27)20-6-12-25(32-4)28-17-20/h5-17H,1-4H3,(H,29,30)/b11-5+.
What are the key properties of (E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide?
(E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide has a molecular weight of 442.52 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide is sourced from PubChem (CID 168864594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).