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

C23H19NO6 — CID 8926558

IUPAC(6,7-dimethyl-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)c2cc1C
InChIInChI=1S/C23H19NO6/c1-12-8-18-15(10-20(25)30-19(18)9-13(12)2)11-29-23(28)14(3)24-21(26)16-6-4-5-7-17(16)22(24)27/h4-10,14H,11H2,1-3H3/t14-/m0/s1
InChIKeyRSLVENQOCYZDIL-AWEZNQCLSA-N
MW405.41 g/mol
LogP3.14
Rot. Bonds4

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

(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926558) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926558
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name(6,7-dimethyl-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)c2cc1C
InChIInChI=1S/C23H19NO6/c1-12-8-18-15(10-20(25)30-19(18)9-13(12)2)11-29-23(28)14(3)24-21(26)16-6-4-5-7-17(16)22(24)27/h4-10,14H,11H2,1-3H3/t14-/m0/s1
InChIKeyRSLVENQOCYZDIL-AWEZNQCLSA-N
XLogP3.14
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.14
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-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 35834431
(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-phenylbenzoate
CID 7229157
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 3495143
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816717
(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3933815
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
naphthalen-1-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597031
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926558) is (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (6,7-dimethyl-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)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is RSLVENQOCYZDIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19NO6/c1-12-8-18-15(10-20(25)30-19(18)9-13(12)2)11-29-23(28)14(3)24-21(26)16-6-4-5-7-17(16)22(24)27/h4-10,14H,11H2,1-3H3/t14-/m0/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 405.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).