3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid

C23H18O6 — CID 151245720

IUPAC3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1Oc1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C23H18O6/c1-27-15-20(22(24)25)19-12-5-6-13-21(19)28-18-11-7-8-16(14-18)23(26)29-17-9-3-2-4-10-17/h2-15H,1H3,(H,24,25)
InChIKeyNRGKJODBFHWLKL-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.77
Rot. Bonds7

About 3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid

3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 151245720) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid
PubChem CID151245720
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1Oc1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C23H18O6/c1-27-15-20(22(24)25)19-12-5-6-13-21(19)28-18-11-7-8-16(14-18)23(26)29-17-9-3-2-4-10-17/h2-15H,1H3,(H,24,25)
InChIKeyNRGKJODBFHWLKL-UHFFFAOYSA-N
XLogP4.77
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid
CID 173342076
(Z)-2-[2-[3-[hydroxy(phenyl)methyl]phenoxy]phenyl]-3-methoxyprop-2-enoic acid
CID 22243719
(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid
CID 172774964
methyl 2-[2-(3-anilinophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 54157261
methyl (Z)-2-[2-(3-aminophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 67784963
methyl (E)-3-methoxy-2-[2-[3-(N-methylanilino)phenoxy]phenyl]prop-2-enoate
CID 15125736
phenyl 2-phenoxybenzoate
CID 2471273
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802
methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
CID 66620695
(4-bromophenyl) 3-phenoxybenzoate
CID 7900834
phenyl 3-ethenoxybenzoate
CID 67996629
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid (CID 151245720) is 3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid is COC=C(C(=O)O)c1ccccc1Oc1cccc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of 3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is NRGKJODBFHWLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6/c1-27-15-20(22(24)25)19-12-5-6-13-21(19)28-18-11-7-8-16(14-18)23(26)29-17-9-3-2-4-10-17/h2-15H,1H3,(H,24,25).
What are the key properties of 3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid?
3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 390.39 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 151245720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).