(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid

C14H11Cl2NO2 — CID 39150558

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2NO2/c15-11-4-3-10(13(16)8-11)9-17-7-1-2-12(17)5-6-14(18)19/h1-8H,9H2,(H,18,19)/b6-5+
InChIKeyQVMNBFMVKYIMCM-AATRIKPKSA-N
MW296.15 g/mol
LogP3.94
Rot. Bonds4

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid (PubChem CID 39150558) has the molecular formula C14H11Cl2NO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
PubChem CID39150558
Molecular FormulaC14H11Cl2NO2
Molecular Weight296.15 g/mol
Exact Mass295.02
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2NO2/c15-11-4-3-10(13(16)8-11)9-17-7-1-2-12(17)5-6-14(18)19/h1-8H,9H2,(H,18,19)/b6-5+
InChIKeyQVMNBFMVKYIMCM-AATRIKPKSA-N
XLogP3.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide
CID 87266058
(Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile
CID 2211452
1-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]ethanol
CID 79107600
(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150652
(2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 6479230
3-bromo-1-[(2,4-dichlorophenyl)methyl]pyridin-2-one
CID 114760860
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid
CID 66917669
(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 57495405
(2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 72711164
(E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid
CID 11617163
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150590

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid (CID 39150558) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cccn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is QVMNBFMVKYIMCM-AATRIKPKSA-N. The full InChI is InChI=1S/C14H11Cl2NO2/c15-11-4-3-10(13(16)8-11)9-17-7-1-2-12(17)5-6-14(18)19/h1-8H,9H2,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 296.15 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 39150558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).