(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C22H16ClNO6 — CID 35834431

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc2oc(=O)cc(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)c2cc1Cl
InChIInChI=1S/C22H16ClNO6/c1-11-7-18-16(9-17(11)23)13(8-19(25)30-18)10-29-22(28)12(2)24-20(26)14-5-3-4-6-15(14)21(24)27/h3-9,12H,10H2,1-2H3/t12-/m0/s1
InChIKeyKHPGRRUYHPTMNR-LBPRGKRZSA-N
MW425.82 g/mol
LogP3.48
Rot. Bonds4

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 35834431) has the molecular formula C22H16ClNO6 and a molecular weight of 425.82 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID35834431
Molecular FormulaC22H16ClNO6
Molecular Weight425.82 g/mol
Exact Mass425.07
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc2oc(=O)cc(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)c2cc1Cl
InChIInChI=1S/C22H16ClNO6/c1-11-7-18-16(9-17(11)23)13(8-19(25)30-18)10-29-22(28)12(2)24-20(26)14-5-3-4-6-15(14)21(24)27/h3-9,12H,10H2,1-2H3/t12-/m0/s1
InChIKeyKHPGRRUYHPTMNR-LBPRGKRZSA-N
XLogP3.48
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.82
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926558
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926182
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 8785162
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 35834431) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is Cc1cc2oc(=O)cc(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is KHPGRRUYHPTMNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16ClNO6/c1-11-7-18-16(9-17(11)23)13(8-19(25)30-18)10-29-22(28)12(2)24-20(26)14-5-3-4-6-15(14)21(24)27/h3-9,12H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 425.82 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 35834431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).