(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione

C19H16ClNO5 — CID 118254223

IUPAC(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cccnc3C[C@H]1C)C2=O
InChIInChI=1S/C19H16ClNO5/c1-9-7-11-10(5-4-6-21-11)17(22)19(9)18(23)14-12(24-2)8-13(25-3)15(20)16(14)26-19/h4-6,8-9H,7H2,1-3H3/t9-,19+/m1/s1
InChIKeyMCRCXPNRUUZTQP-HOGDKLEQSA-N
MW373.79 g/mol
LogP3.14
Rot. Bonds2

About (2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione

(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione (PubChem CID 118254223) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is (2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione.

Molecular Properties

Compound Name(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
PubChem CID118254223
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cccnc3C[C@H]1C)C2=O
InChIInChI=1S/C19H16ClNO5/c1-9-7-11-10(5-4-6-21-11)17(22)19(9)18(23)14-12(24-2)8-13(25-3)15(20)16(14)26-19/h4-6,8-9H,7H2,1-3H3/t9-,19+/m1/s1
InChIKeyMCRCXPNRUUZTQP-HOGDKLEQSA-N
XLogP3.14
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione?
The IUPAC name of (2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione (CID 118254223) is (2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione.
What is the SMILES notation for (2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione?
The canonical SMILES for (2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cccnc3C[C@H]1C)C2=O.
What is the InChIKey of (2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione?
The InChIKey is MCRCXPNRUUZTQP-HOGDKLEQSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-9-7-11-10(5-4-6-21-11)17(22)19(9)18(23)14-12(24-2)8-13(25-3)15(20)16(14)26-19/h4-6,8-9H,7H2,1-3H3/t9-,19+/m1/s1.
What are the key properties of (2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione?
(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione has a molecular weight of 373.79 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione is sourced from PubChem (CID 118254223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).