4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid

C20H18O7 — CID 126051813

IUPAC4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
SMILESCOC(=O)C(=Cc1ccccc1OCc1ccc(C(=O)O)cc1)C(=O)OC
InChIInChI=1S/C20H18O7/c1-25-19(23)16(20(24)26-2)11-15-5-3-4-6-17(15)27-12-13-7-9-14(10-8-13)18(21)22/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyYGGKHARHHJMLJS-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.69
Rot. Bonds7

About 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid

4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid (PubChem CID 126051813) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
PubChem CID126051813
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
SMILESCOC(=O)C(=Cc1ccccc1OCc1ccc(C(=O)O)cc1)C(=O)OC
InChIInChI=1S/C20H18O7/c1-25-19(23)16(20(24)26-2)11-15-5-3-4-6-17(15)27-12-13-7-9-14(10-8-13)18(21)22/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyYGGKHARHHJMLJS-UHFFFAOYSA-N
XLogP2.69
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4654190
4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 8989417
4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126342942
4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 23827129
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 6875276
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126328863
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771
4-[[2-[(furan-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 3874055

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid (CID 126051813) is 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid is COC(=O)C(=Cc1ccccc1OCc1ccc(C(=O)O)cc1)C(=O)OC.
What is the InChIKey of 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid?
The InChIKey is YGGKHARHHJMLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-25-19(23)16(20(24)26-2)11-15-5-3-4-6-17(15)27-12-13-7-9-14(10-8-13)18(21)22/h3-11H,12H2,1-2H3,(H,21,22).
What are the key properties of 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid?
4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid has a molecular weight of 370.36 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126051813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).