3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid

C18H17NO2 — CID 76937352

IUPAC3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N2Cc3ccccc3C2)ccc1C=CC(=O)O
InChIInChI=1S/C18H17NO2/c1-13-10-17(8-6-14(13)7-9-18(20)21)19-11-15-4-2-3-5-16(15)12-19/h2-10H,11-12H2,1H3,(H,20,21)
InChIKeyQJOKXCLHGCDTLR-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.61
Rot. Bonds3

About 3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid

3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 76937352) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid
PubChem CID76937352
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N2Cc3ccccc3C2)ccc1C=CC(=O)O
InChIInChI=1S/C18H17NO2/c1-13-10-17(8-6-14(13)7-9-18(20)21)19-11-15-4-2-3-5-16(15)12-19/h2-10H,11-12H2,1H3,(H,20,21)
InChIKeyQJOKXCLHGCDTLR-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde
CID 807474
(E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid
CID 114858440
3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76936659
3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid
CID 76997447
(E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid
CID 114411497
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 76936574
(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
CID 55038915
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
(E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 83044280
3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid
CID 76936594
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid (CID 76937352) is 3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid is Cc1cc(N2Cc3ccccc3C2)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is QJOKXCLHGCDTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-10-17(8-6-14(13)7-9-18(20)21)19-11-15-4-2-3-5-16(15)12-19/h2-10H,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid?
3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76937352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).