N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide

C20H20BrClN2O3 — CID 2447641

IUPACN-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2cc(Br)ccc2OC)c1
InChIInChI=1S/C20H20BrClN2O3/c1-3-4-19(25)23-15-7-8-16(22)17(12-15)24-20(26)10-5-13-11-14(21)6-9-18(13)27-2/h5-12H,3-4H2,1-2H3,(H,23,25)(H,24,26)/b10-5-
InChIKeyHEFCMMVMIQWULO-YHYXMXQVSA-N
MW451.75 g/mol
LogP5.50
Rot. Bonds7

About N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide

N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide (PubChem CID 2447641) has the molecular formula C20H20BrClN2O3 and a molecular weight of 451.75 g/mol. Its IUPAC name is N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide
PubChem CID2447641
Molecular FormulaC20H20BrClN2O3
Molecular Weight451.75 g/mol
Exact Mass450.03
IUPAC NameN-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2cc(Br)ccc2OC)c1
InChIInChI=1S/C20H20BrClN2O3/c1-3-4-19(25)23-15-7-8-16(22)17(12-15)24-20(26)10-5-13-11-14(21)6-9-18(13)27-2/h5-12H,3-4H2,1-2H3,(H,23,25)(H,24,26)/b10-5-
InChIKeyHEFCMMVMIQWULO-YHYXMXQVSA-N
XLogP5.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.75
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 6134723
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide
CID 4509014
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
CID 53407462
N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide
CID 17174600
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17117615
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 7935033

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide?
The IUPAC name of N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide (CID 2447641) is N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide.
What is the SMILES notation for N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide?
The canonical SMILES for N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2cc(Br)ccc2OC)c1.
What is the InChIKey of N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide?
The InChIKey is HEFCMMVMIQWULO-YHYXMXQVSA-N. The full InChI is InChI=1S/C20H20BrClN2O3/c1-3-4-19(25)23-15-7-8-16(22)17(12-15)24-20(26)10-5-13-11-14(21)6-9-18(13)27-2/h5-12H,3-4H2,1-2H3,(H,23,25)(H,24,26)/b10-5-.
What are the key properties of N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide?
N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide has a molecular weight of 451.75 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide is sourced from PubChem (CID 2447641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).