2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid

C19H17ClO7 — CID 70182156

IUPAC2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
SMILESCOC=C(Oc1cccc(OCc2cccc(Cl)c2)c1C(=O)O)C(=O)OC
InChIInChI=1S/C19H17ClO7/c1-24-11-16(19(23)25-2)27-15-8-4-7-14(17(15)18(21)22)26-10-12-5-3-6-13(20)9-12/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyJPQVXOBZOLPFDD-UHFFFAOYSA-N
MW392.79 g/mol
LogP3.66
Rot. Bonds8

About 2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid

2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid (PubChem CID 70182156) has the molecular formula C19H17ClO7 and a molecular weight of 392.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
PubChem CID70182156
Molecular FormulaC19H17ClO7
Molecular Weight392.79 g/mol
Exact Mass392.07
IUPAC Name2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
SMILESCOC=C(Oc1cccc(OCc2cccc(Cl)c2)c1C(=O)O)C(=O)OC
InChIInChI=1S/C19H17ClO7/c1-24-11-16(19(23)25-2)27-15-8-4-7-14(17(15)18(21)22)26-10-12-5-3-6-13(20)9-12/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyJPQVXOBZOLPFDD-UHFFFAOYSA-N
XLogP3.66
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid (CID 70182156) is 2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid is COC=C(Oc1cccc(OCc2cccc(Cl)c2)c1C(=O)O)C(=O)OC.
What is the InChIKey of 2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid?
The InChIKey is JPQVXOBZOLPFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO7/c1-24-11-16(19(23)25-2)27-15-8-4-7-14(17(15)18(21)22)26-10-12-5-3-6-13(20)9-12/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid?
2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid has a molecular weight of 392.79 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid is sourced from PubChem (CID 70182156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).