(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid

C16H16ClNO3 — CID 39150652

IUPAC(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccn1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO3/c17-13-4-7-15(8-5-13)21-12-2-11-18-10-1-3-14(18)6-9-16(19)20/h1,3-10H,2,11-12H2,(H,19,20)/b9-6+
InChIKeyBRWOLRSSZKVOQM-RMKNXTFCSA-N
MW305.76 g/mol
LogP3.71
Rot. Bonds7

About (E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid (PubChem CID 39150652) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is (E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid
PubChem CID39150652
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccn1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO3/c17-13-4-7-15(8-5-13)21-12-2-11-18-10-1-3-14(18)6-9-16(19)20/h1,3-10H,2,11-12H2,(H,19,20)/b9-6+
InChIKeyBRWOLRSSZKVOQM-RMKNXTFCSA-N
XLogP3.71
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[2-(3-formylphenoxy)ethyl]pyrrol-2-yl]prop-2-enoic acid
CID 87266192
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 57495405
(E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82516273
(E)-3-[1-(2-methoxy-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid
CID 82030810
1-(3-phenoxypropyl)pyrrole-2-carboxylic acid
CID 62381154
(E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide
CID 87266203
(E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
CID 82030815
(E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150590
(E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150273
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid (CID 39150652) is (E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cccn1CCCOc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is BRWOLRSSZKVOQM-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H16ClNO3/c17-13-4-7-15(8-5-13)21-12-2-11-18-10-1-3-14(18)6-9-16(19)20/h1,3-10H,2,11-12H2,(H,19,20)/b9-6+.
What are the key properties of (E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 305.76 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 39150652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).