2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate

C24H20BrNO5 — CID 76823920

IUPAC2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate
SMILESO=C(OCCO)C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H20BrNO5/c25-20-8-4-5-9-22(20)31-19-12-10-17(11-13-19)16-21(24(29)30-15-14-27)26-23(28)18-6-2-1-3-7-18/h1-13,16,27H,14-15H2,(H,26,28)
InChIKeyFMBCQCOMBCFRHZ-UHFFFAOYSA-N
MW482.33 g/mol
LogP4.55
Rot. Bonds8

About 2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate

2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate (PubChem CID 76823920) has the molecular formula C24H20BrNO5 and a molecular weight of 482.33 g/mol. Its IUPAC name is 2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate
PubChem CID76823920
Molecular FormulaC24H20BrNO5
Molecular Weight482.33 g/mol
Exact Mass481.05
IUPAC Name2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate
SMILESO=C(OCCO)C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H20BrNO5/c25-20-8-4-5-9-22(20)31-19-12-10-17(11-13-19)16-21(24(29)30-15-14-27)26-23(28)18-6-2-1-3-7-18/h1-13,16,27H,14-15H2,(H,26,28)
InChIKeyFMBCQCOMBCFRHZ-UHFFFAOYSA-N
XLogP4.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22148222
N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6321124
N-[1-[4-(2-bromophenoxy)phenyl]-3-[hydroxy(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 76843425
N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 58586094
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 22148573
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid
CID 22148164
2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium
CID 4652414
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
CID 22148057
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid
CID 76843388

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate?
The IUPAC name of 2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate (CID 76823920) is 2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate is O=C(OCCO)C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of 2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate?
The InChIKey is FMBCQCOMBCFRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO5/c25-20-8-4-5-9-22(20)31-19-12-10-17(11-13-19)16-21(24(29)30-15-14-27)26-23(28)18-6-2-1-3-7-18/h1-13,16,27H,14-15H2,(H,26,28).
What are the key properties of 2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate?
2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate has a molecular weight of 482.33 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 76823920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).