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

C27H25NO4 — CID 168864587

IUPAC(E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
SMILESCOc1ccc(-c2cc(/C=C/C(=O)Nc3ccc(O)cc3)cc3c2OC(C)(C)C=C3)cc1
InChIInChI=1S/C27H25NO4/c1-27(2)15-14-20-16-18(4-13-25(30)28-21-7-9-22(29)10-8-21)17-24(26(20)32-27)19-5-11-23(31-3)12-6-19/h4-17,29H,1-3H3,(H,28,30)/b13-4+
InChIKeyYYNIWLRVLZHMJB-YIXHJXPBSA-N
MW427.50 g/mol
LogP5.90
Rot. Bonds5

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

(E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide (PubChem CID 168864587) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
PubChem CID168864587
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
SMILESCOc1ccc(-c2cc(/C=C/C(=O)Nc3ccc(O)cc3)cc3c2OC(C)(C)C=C3)cc1
InChIInChI=1S/C27H25NO4/c1-27(2)15-14-20-16-18(4-13-25(30)28-21-7-9-22(29)10-8-21)17-24(26(20)32-27)19-5-11-23(31-3)12-6-19/h4-17,29H,1-3H3,(H,28,30)/b13-4+
InChIKeyYYNIWLRVLZHMJB-YIXHJXPBSA-N
XLogP5.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 168864595
(E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864594
(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
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
(E)-3-[3-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl]-N-phenylprop-2-enamide
CID 59443460
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 26274205
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315
(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-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide (CID 168864587) is (E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide is COc1ccc(-c2cc(/C=C/C(=O)Nc3ccc(O)cc3)cc3c2OC(C)(C)C=C3)cc1.
What is the InChIKey of (E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide?
The InChIKey is YYNIWLRVLZHMJB-YIXHJXPBSA-N. The full InChI is InChI=1S/C27H25NO4/c1-27(2)15-14-20-16-18(4-13-25(30)28-21-7-9-22(29)10-8-21)17-24(26(20)32-27)19-5-11-23(31-3)12-6-19/h4-17,29H,1-3H3,(H,28,30)/b13-4+.
What are the key properties of (E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide?
(E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide has a molecular weight of 427.50 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide is sourced from PubChem (CID 168864587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).