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

C18H13Cl2NO2 — CID 11617163

IUPAC(E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1[nH]c(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C18H13Cl2NO2/c19-12-6-5-11(15(20)10-12)9-17-14-4-2-1-3-13(14)16(21-17)7-8-18(22)23/h1-8,10,21H,9H2,(H,22,23)/b8-7+
InChIKeyPJBXLDAKDSXWCT-BQYQJAHWSA-N
MW346.21 g/mol
LogP5.16
Rot. Bonds4

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

(E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid (PubChem CID 11617163) has the molecular formula C18H13Cl2NO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is (E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid
PubChem CID11617163
Molecular FormulaC18H13Cl2NO2
Molecular Weight346.21 g/mol
Exact Mass345.03
IUPAC Name(E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1[nH]c(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C18H13Cl2NO2/c19-12-6-5-11(15(20)10-12)9-17-14-4-2-1-3-13(14)16(21-17)7-8-18(22)23/h1-8,10,21H,9H2,(H,22,23)/b8-7+
InChIKeyPJBXLDAKDSXWCT-BQYQJAHWSA-N
XLogP5.16
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.21
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid
CID 90904239
(Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid
CID 58796795
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
(E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid
CID 66917828
3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993958
3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 171137566
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 142719645
(E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid
CID 11616943
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
N-benzyl-2-[(2,4-dichlorophenyl)methylamino]acetamide
CID 60647537

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid (CID 11617163) is (E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid is O=C(O)/C=C/c1[nH]c(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of (E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid?
The InChIKey is PJBXLDAKDSXWCT-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H13Cl2NO2/c19-12-6-5-11(15(20)10-12)9-17-14-4-2-1-3-13(14)16(21-17)7-8-18(22)23/h1-8,10,21H,9H2,(H,22,23)/b8-7+.
What are the key properties of (E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid?
(E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid has a molecular weight of 346.21 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 11617163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).