4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C18H18ClNO5 — CID 9188020

IUPAC4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCCOc1cc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)cc(Cl)c1O
InChIInChI=1S/C18H18ClNO5/c1-4-25-14-8-11(7-12(19)17(14)22)5-6-13(21)15-9(2)16(18(23)24)20-10(15)3/h5-8,20,22H,4H2,1-3H3,(H,23,24)/b6-5+
InChIKeyRHQYNCICFQFDEC-AATRIKPKSA-N
MW363.80 g/mol
LogP3.98
Rot. Bonds6

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

4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 9188020) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID9188020
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCCOc1cc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)cc(Cl)c1O
InChIInChI=1S/C18H18ClNO5/c1-4-25-14-8-11(7-12(19)17(14)22)5-6-13(21)15-9(2)16(18(23)24)20-10(15)3/h5-8,20,22H,4H2,1-3H3,(H,23,24)/b6-5+
InChIKeyRHQYNCICFQFDEC-AATRIKPKSA-N
XLogP3.98
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 8833031
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833111
4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187827
4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile
CID 6214897
4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187938
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 8832803
2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 9447495
ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16558659
3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187821
ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9447221
4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188037

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 9188020) is 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is CCOc1cc(/C=C/C(=O)c2c(C)[nH]c(C(=O)O)c2C)cc(Cl)c1O.
What is the InChIKey of 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is RHQYNCICFQFDEC-AATRIKPKSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-4-25-14-8-11(7-12(19)17(14)22)5-6-13(21)15-9(2)16(18(23)24)20-10(15)3/h5-8,20,22H,4H2,1-3H3,(H,23,24)/b6-5+.
What are the key properties of 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 363.80 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 9188020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).