3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid

C18H14ClNO6 — CID 52614187

IUPAC3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14ClNO6/c19-15-7-4-13(11-16(15)20(24)25)17(21)8-3-12-1-5-14(6-2-12)26-10-9-18(22)23/h1-8,11H,9-10H2,(H,22,23)/b8-3+
InChIKeyMJNQKJVZBNHNNF-FPYGCLRLSA-N
MW375.76 g/mol
LogP4.00
Rot. Bonds8

About 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid

3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid (PubChem CID 52614187) has the molecular formula C18H14ClNO6 and a molecular weight of 375.76 g/mol. Its IUPAC name is 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
PubChem CID52614187
Molecular FormulaC18H14ClNO6
Molecular Weight375.76 g/mol
Exact Mass375.05
IUPAC Name3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14ClNO6/c19-15-7-4-13(11-16(15)20(24)25)17(21)8-3-12-1-5-14(6-2-12)26-10-9-18(22)23/h1-8,11H,9-10H2,(H,22,23)/b8-3+
InChIKeyMJNQKJVZBNHNNF-FPYGCLRLSA-N
XLogP4.00
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8815018
(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
CID 53376429
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52794052
[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate
CID 132573588
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642
4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033
3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 3291711
3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 52643830
3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid
CID 52614208
(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 60603947

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid (CID 52614187) is 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid is O=C(O)CCOc1ccc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The InChIKey is MJNQKJVZBNHNNF-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H14ClNO6/c19-15-7-4-13(11-16(15)20(24)25)17(21)8-3-12-1-5-14(6-2-12)26-10-9-18(22)23/h1-8,11H,9-10H2,(H,22,23)/b8-3+.
What are the key properties of 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid has a molecular weight of 375.76 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 52614187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).