3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid

C17H14ClFO4 — CID 20984780

IUPAC3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFO4/c1-22-15-7-5-11(6-8-17(20)21)9-16(15)23-10-12-13(18)3-2-4-14(12)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyLTSHHWWKJRROPK-UHFFFAOYSA-N
MW336.75 g/mol
LogP4.16
Rot. Bonds6

About 3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid

3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 20984780) has the molecular formula C17H14ClFO4 and a molecular weight of 336.75 g/mol. Its IUPAC name is 3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID20984780
Molecular FormulaC17H14ClFO4
Molecular Weight336.75 g/mol
Exact Mass336.06
IUPAC Name3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFO4/c1-22-15-7-5-11(6-8-17(20)21)9-16(15)23-10-12-13(18)3-2-4-14(12)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyLTSHHWWKJRROPK-UHFFFAOYSA-N
XLogP4.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
CID 102535138
3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20988174
3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyaniline
CID 61496182
2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535139
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
2-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110339029
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065
1-chloro-2-[[5-(chloromethyl)-2-methoxyphenoxy]methyl]-3-fluorobenzene
CID 61496156
(4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1214187
2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 67579577
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid (CID 20984780) is 3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of 3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is LTSHHWWKJRROPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO4/c1-22-15-7-5-11(6-8-17(20)21)9-16(15)23-10-12-13(18)3-2-4-14(12)19/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid?
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 336.75 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20984780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).