(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid

C23H18BrNO5 — CID 22148057

IUPAC(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
SMILESCc1c(O)cccc1C(=O)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H18BrNO5/c1-14-17(5-4-7-20(14)26)22(27)25-19(23(28)29)13-15-9-11-16(12-10-15)30-21-8-3-2-6-18(21)24/h2-13,26H,1H3,(H,25,27)(H,28,29)/b19-13+
InChIKeyVPDZLHKJVYDQJX-CPNJWEJPSA-N
MW468.30 g/mol
LogP5.11
Rot. Bonds6

About (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid (PubChem CID 22148057) has the molecular formula C23H18BrNO5 and a molecular weight of 468.30 g/mol. Its IUPAC name is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
PubChem CID22148057
Molecular FormulaC23H18BrNO5
Molecular Weight468.30 g/mol
Exact Mass467.04
IUPAC Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
SMILESCc1c(O)cccc1C(=O)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H18BrNO5/c1-14-17(5-4-7-20(14)26)22(27)25-19(23(28)29)13-15-9-11-16(12-10-15)30-21-8-3-2-6-18(21)24/h2-13,26H,1H3,(H,25,27)(H,28,29)/b19-13+
InChIKeyVPDZLHKJVYDQJX-CPNJWEJPSA-N
XLogP5.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid
CID 22148475
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 22148356
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(pentanoylamino)prop-2-enoic acid
CID 22148208
3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid
CID 76843388
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 22148162
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 58631676
N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22148222
N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 22148573
N-[1-[4-(2-bromophenoxy)phenyl]-3-[hydroxy(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 76843425

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid (CID 22148057) is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid is Cc1c(O)cccc1C(=O)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid?
The InChIKey is VPDZLHKJVYDQJX-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H18BrNO5/c1-14-17(5-4-7-20(14)26)22(27)25-19(23(28)29)13-15-9-11-16(12-10-15)30-21-8-3-2-6-18(21)24/h2-13,26H,1H3,(H,25,27)(H,28,29)/b19-13+.
What are the key properties of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid?
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid has a molecular weight of 468.30 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 22148057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).