2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid

C23H25ClFNO5 — CID 67579577

IUPAC2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C(C)=C\c1ccc(OCc2c(F)cccc2Cl)c(OCC(=O)O)c1
InChIInChI=1S/C23H25ClFNO5/c1-4-26(5-2)23(29)15(3)11-16-9-10-20(21(12-16)31-14-22(27)28)30-13-17-18(24)7-6-8-19(17)25/h6-12H,4-5,13-14H2,1-3H3,(H,27,28)/b15-11-
InChIKeyOAYFWMWJLZLFRL-PTNGSMBKSA-N
MW449.91 g/mol
LogP4.79
Rot. Bonds10

About 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 67579577) has the molecular formula C23H25ClFNO5 and a molecular weight of 449.91 g/mol. Its IUPAC name is 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID67579577
Molecular FormulaC23H25ClFNO5
Molecular Weight449.91 g/mol
Exact Mass449.14
IUPAC Name2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C(C)=C\c1ccc(OCc2c(F)cccc2Cl)c(OCC(=O)O)c1
InChIInChI=1S/C23H25ClFNO5/c1-4-26(5-2)23(29)15(3)11-16-9-10-20(21(12-16)31-14-22(27)28)30-13-17-18(24)7-6-8-19(17)25/h6-12H,4-5,13-14H2,1-3H3,(H,27,28)/b15-11-
InChIKeyOAYFWMWJLZLFRL-PTNGSMBKSA-N
XLogP4.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 75460214
4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzoic acid
CID 22685655
[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
CID 102535138
(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 1186479
2-[(2-chloro-6-fluorophenyl)methoxy]acetic acid
CID 82158643
2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid
CID 67580743
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
N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 22680259
(2S,4R)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1273842
1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551784
5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 4041623

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 67579577) is 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid is CCN(CC)C(=O)/C(C)=C\c1ccc(OCc2c(F)cccc2Cl)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is OAYFWMWJLZLFRL-PTNGSMBKSA-N. The full InChI is InChI=1S/C23H25ClFNO5/c1-4-26(5-2)23(29)15(3)11-16-9-10-20(21(12-16)31-14-22(27)28)30-13-17-18(24)7-6-8-19(17)25/h6-12H,4-5,13-14H2,1-3H3,(H,27,28)/b15-11-.
What are the key properties of 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 449.91 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 67579577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).