3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid

C19H19NO4 — CID 119994982

IUPAC3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2OCCc3ccccc32)cc1
InChIInChI=1S/C19H19NO4/c21-17(22)10-7-13-5-8-15(9-6-13)20-19(23)18-16-4-2-1-3-14(16)11-12-24-18/h1-6,8-9,18H,7,10-12H2,(H,20,23)(H,21,22)
InChIKeyQKTMQCMIAPCXRX-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.96
Rot. Bonds5

About 3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid

3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid (PubChem CID 119994982) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid
PubChem CID119994982
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2OCCc3ccccc32)cc1
InChIInChI=1S/C19H19NO4/c21-17(22)10-7-13-5-8-15(9-6-13)20-19(23)18-16-4-2-1-3-14(16)11-12-24-18/h1-6,8-9,18H,7,10-12H2,(H,20,23)(H,21,22)
InChIKeyQKTMQCMIAPCXRX-UHFFFAOYSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid
CID 119252582
N-(1-anilino-2-methyl-1-oxopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 75431245
N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2990264
N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 167941963
2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid
CID 119994966
N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 45131247
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 104624688

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid (CID 119994982) is 3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)C2OCCc3ccccc32)cc1.
What is the InChIKey of 3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid?
The InChIKey is QKTMQCMIAPCXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-17(22)10-7-13-5-8-15(9-6-13)20-19(23)18-16-4-2-1-3-14(16)11-12-24-18/h1-6,8-9,18H,7,10-12H2,(H,20,23)(H,21,22).
What are the key properties of 3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid?
3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 119994982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).