(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide

C22H24BrNO3 — CID 1095830

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H24BrNO3/c1-26-20-9-8-19(23)15-17(20)7-10-21(25)24-16-22(11-13-27-14-12-22)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,24,25)/b10-7+
InChIKeyCOEHUQNDQGMISK-JXMROGBWSA-N
MW430.34 g/mol
LogP4.34
Rot. Bonds6

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide (PubChem CID 1095830) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
PubChem CID1095830
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H24BrNO3/c1-26-20-9-8-19(23)15-17(20)7-10-21(25)24-16-22(11-13-27-14-12-22)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,24,25)/b10-7+
InChIKeyCOEHUQNDQGMISK-JXMROGBWSA-N
XLogP4.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide
CID 74526798
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643292
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434
N-[(4-phenyloxan-4-yl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1308572
(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 98935884
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]benzamide
CID 112503014
(E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 60578306
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79468601
(E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 98932984
(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide
CID 60576380

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide (CID 1095830) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide?
The InChIKey is COEHUQNDQGMISK-JXMROGBWSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-26-20-9-8-19(23)15-17(20)7-10-21(25)24-16-22(11-13-27-14-12-22)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,24,25)/b10-7+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide has a molecular weight of 430.34 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 1095830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).