(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C22H19ClO5 — CID 8643120

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc2c(COC(=O)[C@@H]3COc4ccc(Cl)cc4C3)cc(=O)oc2c1C
InChIInChI=1S/C22H19ClO5/c1-12-3-5-18-15(9-20(24)28-21(18)13(12)2)10-27-22(25)16-7-14-8-17(23)4-6-19(14)26-11-16/h3-6,8-9,16H,7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyHKTUKIUTHSPCLU-INIZCTEOSA-N
MW398.84 g/mol
LogP4.36
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8643120) has the molecular formula C22H19ClO5 and a molecular weight of 398.84 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8643120
Molecular FormulaC22H19ClO5
Molecular Weight398.84 g/mol
Exact Mass398.09
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc2c(COC(=O)[C@@H]3COc4ccc(Cl)cc4C3)cc(=O)oc2c1C
InChIInChI=1S/C22H19ClO5/c1-12-3-5-18-15(9-20(24)28-21(18)13(12)2)10-27-22(25)16-7-14-8-17(23)4-6-19(14)26-11-16/h3-6,8-9,16H,7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyHKTUKIUTHSPCLU-INIZCTEOSA-N
XLogP4.36
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 99799876
[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 102563561
(5-methoxycarbonylfuran-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643443
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8646682
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 71896872
[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 30493060

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8643120) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is Cc1ccc2c(COC(=O)[C@@H]3COc4ccc(Cl)cc4C3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is HKTUKIUTHSPCLU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19ClO5/c1-12-3-5-18-15(9-20(24)28-21(18)13(12)2)10-27-22(25)16-7-14-8-17(23)4-6-19(14)26-11-16/h3-6,8-9,16H,7,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 398.84 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8643120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).