(E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

C29H29NO4 — CID 118060599

IUPAC(E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NCc1ccccc1
InChIInChI=1S/C29H29NO4/c1-29(2)17-16-23-26(32-3)15-12-22(28(23)34-29)25(31)13-10-20-11-14-27(33-4)24(18-20)30-19-21-8-6-5-7-9-21/h5-18,30H,19H2,1-4H3/b13-10+
InChIKeyFNEJGQWGGNENAE-JLHYYAGUSA-N
MW455.55 g/mol
LogP6.40
Rot. Bonds8

About (E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

(E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (PubChem CID 118060599) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
PubChem CID118060599
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name(E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NCc1ccccc1
InChIInChI=1S/C29H29NO4/c1-29(2)17-16-23-26(32-3)15-12-22(28(23)34-29)25(31)13-10-20-11-14-27(33-4)24(18-20)30-19-21-8-6-5-7-9-21/h5-18,30H,19H2,1-4H3/b13-10+
InChIKeyFNEJGQWGGNENAE-JLHYYAGUSA-N
XLogP6.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.40
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

N-(7-Methoxy-4-chromanon-8-yl)-2,2-dimethyldodecanamide
CID 9953017
E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one
CID 72188750
Methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
CID 118626453
8-Acetyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one
CID 145970782
8-Acetyl-7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-methylchromen-2-one
CID 145973003
N1-(2-methylphenyl)-2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetamide
CID 2728610
(2,4-Dimethoxyphenyl)[4-(morpholin-4-yl)phenyl]methanone
CID 658490
N-(7-decoxy-4-oxochromen-8-yl)-2,2-dimethylpropanamide
CID 10001118
N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide
CID 10004878
N-(7-decoxy-4-oxo-2,3-dihydrochromen-8-yl)-2,2-dimethyldodecanamide
CID 10075673
2,2-dimethyl-N-[4-oxo-7-(6-phenylhexoxy)-2,3-dihydrochromen-8-yl]propanamide
CID 10320108
N-(7-decoxy-4-oxo-2,3-dihydrochromen-8-yl)-2,2-dimethylpropanamide
CID 10363810

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (CID 118060599) is (E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NCc1ccccc1.
What is the InChIKey of (E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The InChIKey is FNEJGQWGGNENAE-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H29NO4/c1-29(2)17-16-23-26(32-3)15-12-22(28(23)34-29)25(31)13-10-20-11-14-27(33-4)24(18-20)30-19-21-8-6-5-7-9-21/h5-18,30H,19H2,1-4H3/b13-10+.
What are the key properties of (E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
(E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one has a molecular weight of 455.55 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is sourced from PubChem (CID 118060599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).