4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C18H17F2NO5 — CID 9187938

IUPAC4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)ccc1OC(F)F
InChIInChI=1S/C18H17F2NO5/c1-9-15(10(2)21-16(9)17(23)24)12(22)6-4-11-5-7-13(26-18(19)20)14(8-11)25-3/h4-8,18,21H,1-3H3,(H,23,24)/b6-4+
InChIKeyGFZBTKLMJIGLKI-GQCTYLIASA-N
MW365.33 g/mol
LogP3.84
Rot. Bonds7

About 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 9187938) has the molecular formula C18H17F2NO5 and a molecular weight of 365.33 g/mol. Its IUPAC name is 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID9187938
Molecular FormulaC18H17F2NO5
Molecular Weight365.33 g/mol
Exact Mass365.11
IUPAC Name4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)ccc1OC(F)F
InChIInChI=1S/C18H17F2NO5/c1-9-15(10(2)21-16(9)17(23)24)12(22)6-4-11-5-7-13(26-18(19)20)14(8-11)25-3/h4-8,18,21H,1-3H3,(H,23,24)/b6-4+
InChIKeyGFZBTKLMJIGLKI-GQCTYLIASA-N
XLogP3.84
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187845
4-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187876
4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188037
3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187821
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188041
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 7947332
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 75849640
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563214
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 138655988

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 9187938) is 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is COc1cc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)ccc1OC(F)F.
What is the InChIKey of 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is GFZBTKLMJIGLKI-GQCTYLIASA-N. The full InChI is InChI=1S/C18H17F2NO5/c1-9-15(10(2)21-16(9)17(23)24)12(22)6-4-11-5-7-13(26-18(19)20)14(8-11)25-3/h4-8,18,21H,1-3H3,(H,23,24)/b6-4+.
What are the key properties of 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 365.33 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 9187938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).