2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid

C19H18O5S — CID 150209208

IUPAC2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid
SMILESCOc1ccc(C(=O)C=Cc2ccc(CC(=O)O)cc2OC)c(S)c1
InChIInChI=1S/C19H18O5S/c1-23-14-6-7-15(18(25)11-14)16(20)8-5-13-4-3-12(10-19(21)22)9-17(13)24-2/h3-9,11,25H,10H2,1-2H3,(H,21,22)
InChIKeyFRCVWWHWGHWJEP-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.52
Rot. Bonds7

About 2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid

2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid (PubChem CID 150209208) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid
PubChem CID150209208
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid
SMILESCOc1ccc(C(=O)C=Cc2ccc(CC(=O)O)cc2OC)c(S)c1
InChIInChI=1S/C19H18O5S/c1-23-14-6-7-15(18(25)11-14)16(20)8-5-13-4-3-12(10-19(21)22)9-17(13)24-2/h3-9,11,25H,10H2,1-2H3,(H,21,22)
InChIKeyFRCVWWHWGHWJEP-UHFFFAOYSA-N
XLogP3.52
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
2-(4-methanehydrazonoyl-3-methoxyphenyl)acetic acid
CID 168531416
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 1178359
3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826570
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid (CID 150209208) is 2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid is COc1ccc(C(=O)C=Cc2ccc(CC(=O)O)cc2OC)c(S)c1.
What is the InChIKey of 2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid?
The InChIKey is FRCVWWHWGHWJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-23-14-6-7-15(18(25)11-14)16(20)8-5-13-4-3-12(10-19(21)22)9-17(13)24-2/h3-9,11,25H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid?
2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid has a molecular weight of 358.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[3-(4-methoxy-2-sulfanylphenyl)-3-oxoprop-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 150209208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).