3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid

C14H15BrO4 — CID 175447032

IUPAC3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid
SMILESCCC(=Cc1cccc(Br)c1)C(=O)OCCC(=O)O
InChIInChI=1S/C14H15BrO4/c1-2-11(14(18)19-7-6-13(16)17)8-10-4-3-5-12(15)9-10/h3-5,8-9H,2,6-7H2,1H3,(H,16,17)
InChIKeyYGUHZBIDCYMRQS-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.26
Rot. Bonds6

About 3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid

3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid (PubChem CID 175447032) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid
PubChem CID175447032
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid
SMILESCCC(=Cc1cccc(Br)c1)C(=O)OCCC(=O)O
InChIInChI=1S/C14H15BrO4/c1-2-11(14(18)19-7-6-13(16)17)8-10-4-3-5-12(15)9-10/h3-5,8-9H,2,6-7H2,1H3,(H,16,17)
InChIKeyYGUHZBIDCYMRQS-UHFFFAOYSA-N
XLogP3.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191
(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid
CID 82160259
methyl (Z)-2-(bromomethyl)-3-(3-bromophenyl)prop-2-enoate
CID 11624149
hexyl 2-[(3-methoxyphenyl)methylidene]butanoate
CID 174848195
methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299648
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
3-(3-bromophenyl)-2-methoxyprop-2-enoic acid
CID 67763636
methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299647
1-bromo-3-[(E)-2-methylhept-1-enyl]benzene
CID 173028155
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
3-bromoaniline;butanoic acid
CID 162142534
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid?
The IUPAC name of 3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid (CID 175447032) is 3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid.
What is the SMILES notation for 3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid?
The canonical SMILES for 3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid is CCC(=Cc1cccc(Br)c1)C(=O)OCCC(=O)O.
What is the InChIKey of 3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid?
The InChIKey is YGUHZBIDCYMRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-2-11(14(18)19-7-6-13(16)17)8-10-4-3-5-12(15)9-10/h3-5,8-9H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid?
3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid has a molecular weight of 327.17 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid is sourced from PubChem (CID 175447032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).