5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid

C21H18ClNO6 — CID 15022005

IUPAC5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid
SMILESCOc1oc(=O)c2cc(NC(=O)CC(CC(=O)O)c3ccccc3)ccc2c1Cl
InChIInChI=1S/C21H18ClNO6/c1-28-21-19(22)15-8-7-14(11-16(15)20(27)29-21)23-17(24)9-13(10-18(25)26)12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyMRUHKADDNPNMRA-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.04
Rot. Bonds7

About 5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid

5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid (PubChem CID 15022005) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is 5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid
PubChem CID15022005
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Name5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid
SMILESCOc1oc(=O)c2cc(NC(=O)CC(CC(=O)O)c3ccccc3)ccc2c1Cl
InChIInChI=1S/C21H18ClNO6/c1-28-21-19(22)15-8-7-14(11-16(15)20(27)29-21)23-17(24)9-13(10-18(25)26)12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyMRUHKADDNPNMRA-UHFFFAOYSA-N
XLogP4.04
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate
CID 71524726
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-phenylpropanamide
CID 10045654
phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate
CID 19018393
(3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid
CID 100816000
N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide
CID 87908340
phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate
CID 57206014
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
3-(4-chlorophenyl)-5-[(2-methyl-3-oxo-1H-isoindol-5-yl)amino]-5-oxopentanoic acid
CID 91953209
ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate
CID 124548823

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid (CID 15022005) is 5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid is COc1oc(=O)c2cc(NC(=O)CC(CC(=O)O)c3ccccc3)ccc2c1Cl.
What is the InChIKey of 5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid?
The InChIKey is MRUHKADDNPNMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-28-21-19(22)15-8-7-14(11-16(15)20(27)29-21)23-17(24)9-13(10-18(25)26)12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid?
5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid has a molecular weight of 415.83 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-methoxy-1-oxoisochromen-7-yl)amino]-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 15022005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).