(E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid

C28H25BrClNO4 — CID 23571265

IUPAC(E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid
SMILESCCC(C(=O)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O)c1cc2c(cc1Cl)CCC2
InChIInChI=1S/C28H25BrClNO4/c1-2-21(22-15-18-6-5-7-19(18)16-24(22)30)27(32)31-25(28(33)34)14-17-10-12-20(13-11-17)35-26-9-4-3-8-23(26)29/h3-4,8-16,21H,2,5-7H2,1H3,(H,31,32)(H,33,34)/b25-14+
InChIKeyCDEOUMWOXWSIDU-AFUMVMLFSA-N
MW554.87 g/mol
LogP7.12
Rot. Bonds8

About (E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid (PubChem CID 23571265) has the molecular formula C28H25BrClNO4 and a molecular weight of 554.87 g/mol. Its IUPAC name is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid
PubChem CID23571265
Molecular FormulaC28H25BrClNO4
Molecular Weight554.87 g/mol
Exact Mass553.07
IUPAC Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid
SMILESCCC(C(=O)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O)c1cc2c(cc1Cl)CCC2
InChIInChI=1S/C28H25BrClNO4/c1-2-21(22-15-18-6-5-7-19(18)16-24(22)30)27(32)31-25(28(33)34)14-17-10-12-20(13-11-17)35-26-9-4-3-8-23(26)29/h3-4,8-16,21H,2,5-7H2,1H3,(H,31,32)(H,33,34)/b25-14+
InChIKeyCDEOUMWOXWSIDU-AFUMVMLFSA-N
XLogP7.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.87
LogP ≤ 57.12
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

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(pentanoylamino)prop-2-enoic acid
CID 22148208
(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
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
CID 6321106
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid
CID 58631753
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid
CID 22148604
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid
CID 22148260
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
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid
CID 58631687

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid (CID 23571265) is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid is CCC(C(=O)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O)c1cc2c(cc1Cl)CCC2.
What is the InChIKey of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid?
The InChIKey is CDEOUMWOXWSIDU-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H25BrClNO4/c1-2-21(22-15-18-6-5-7-19(18)16-24(22)30)27(32)31-25(28(33)34)14-17-10-12-20(13-11-17)35-26-9-4-3-8-23(26)29/h3-4,8-16,21H,2,5-7H2,1H3,(H,31,32)(H,33,34)/b25-14+.
What are the key properties of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid?
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid has a molecular weight of 554.87 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[2-(6-chloro-2,3-dihydro-1H-inden-5-yl)butanoylamino]prop-2-enoic acid is sourced from PubChem (CID 23571265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).