2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid

C17H14O5 — CID 173342076

IUPAC2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1Oc1cccc(C=O)c1
InChIInChI=1S/C17H14O5/c1-21-11-15(17(19)20)14-7-2-3-8-16(14)22-13-6-4-5-12(9-13)10-18/h2-11H,1H3,(H,19,20)
InChIKeyYCMNHBYMPKBNLW-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.36
Rot. Bonds6

About 2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid

2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 173342076) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid
PubChem CID173342076
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1Oc1cccc(C=O)c1
InChIInChI=1S/C17H14O5/c1-21-11-15(17(19)20)14-7-2-3-8-16(14)22-13-6-4-5-12(9-13)10-18/h2-11H,1H3,(H,19,20)
InChIKeyYCMNHBYMPKBNLW-UHFFFAOYSA-N
XLogP3.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[2-[3-[hydroxy(phenyl)methyl]phenoxy]phenyl]-3-methoxyprop-2-enoic acid
CID 22243719
2-(3-formylphenoxy)benzoic acid
CID 87842152
3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid
CID 151245720
methyl 2-[2-(3-anilinophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 54157261
methyl (E)-3-methoxy-2-[2-[3-(N-methylanilino)phenoxy]phenyl]prop-2-enoate
CID 15125736
(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid
CID 172774964
methyl (Z)-2-[2-(3-aminophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 67784963
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802
3-[(Z)-1-carboxy-2-methoxyethenyl]-2-hydroxybenzoic acid
CID 173202004
methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
CID 66620695
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123928210

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid (CID 173342076) is 2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1ccccc1Oc1cccc(C=O)c1.
What is the InChIKey of 2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is YCMNHBYMPKBNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-21-11-15(17(19)20)14-7-2-3-8-16(14)22-13-6-4-5-12(9-13)10-18/h2-11H,1H3,(H,19,20).
What are the key properties of 2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid?
2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 298.29 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 173342076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).