2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid

C23H23BrClNO5 — CID 164824221

IUPAC2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C/c1cc(Br)c(OC(=O)/C=C/c2cccc(Cl)c2)c(OC)c1)C(=O)O
InChIInChI=1S/C23H23BrClNO5/c1-4-14(2)21(23(28)29)26-13-16-11-18(24)22(19(12-16)30-3)31-20(27)9-8-15-6-5-7-17(25)10-15/h5-14,21H,4H2,1-3H3,(H,28,29)/b9-8+,26-13+
InChIKeyCHXKLEFQCCBDRW-UONHRFNKSA-N
MW508.80 g/mol
LogP5.65
Rot. Bonds9

About 2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid

2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid (PubChem CID 164824221) has the molecular formula C23H23BrClNO5 and a molecular weight of 508.80 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid
PubChem CID164824221
Molecular FormulaC23H23BrClNO5
Molecular Weight508.80 g/mol
Exact Mass507.04
IUPAC Name2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C/c1cc(Br)c(OC(=O)/C=C/c2cccc(Cl)c2)c(OC)c1)C(=O)O
InChIInChI=1S/C23H23BrClNO5/c1-4-14(2)21(23(28)29)26-13-16-11-18(24)22(19(12-16)30-3)31-20(27)9-8-15-6-5-7-17(25)10-15/h5-14,21H,4H2,1-3H3,(H,28,29)/b9-8+,26-13+
InChIKeyCHXKLEFQCCBDRW-UONHRFNKSA-N
XLogP5.65
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824275
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate
CID 174233941
[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
CID 174233928
2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid
CID 164824302
2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824239
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate
CID 164824176
[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233950
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 7947430
[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689850
[2-chloro-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824240
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 164824274
(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
CID 11042891

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid (CID 164824221) is 2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid is CCC(C)C(/N=C/c1cc(Br)c(OC(=O)/C=C/c2cccc(Cl)c2)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid?
The InChIKey is CHXKLEFQCCBDRW-UONHRFNKSA-N. The full InChI is InChI=1S/C23H23BrClNO5/c1-4-14(2)21(23(28)29)26-13-16-11-18(24)22(19(12-16)30-3)31-20(27)9-8-15-6-5-7-17(25)10-15/h5-14,21H,4H2,1-3H3,(H,28,29)/b9-8+,26-13+.
What are the key properties of 2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid?
2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid has a molecular weight of 508.80 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid is sourced from PubChem (CID 164824221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).