propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate

C29H26ClNO7 — CID 118254089

IUPACpropan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)c3c(-c4ccccc4)cc(C(=O)OC(C)C)nc3CC1C)C2=O
InChIInChI=1S/C29H26ClNO7/c1-14(2)37-28(34)19-12-17(16-9-7-6-8-10-16)22-18(31-19)11-15(3)29(26(22)32)27(33)23-20(35-4)13-21(36-5)24(30)25(23)38-29/h6-10,12-15H,11H2,1-5H3
InChIKeyWCDBVHDUTGOGMK-UHFFFAOYSA-N
MW535.98 g/mol
LogP5.37
Rot. Bonds5

About propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate

propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate (PubChem CID 118254089) has the molecular formula C29H26ClNO7 and a molecular weight of 535.98 g/mol. Its IUPAC name is propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
PubChem CID118254089
Molecular FormulaC29H26ClNO7
Molecular Weight535.98 g/mol
Exact Mass535.14
IUPAC Namepropan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)c3c(-c4ccccc4)cc(C(=O)OC(C)C)nc3CC1C)C2=O
InChIInChI=1S/C29H26ClNO7/c1-14(2)37-28(34)19-12-17(16-9-7-6-8-10-16)22-18(31-19)11-15(3)29(26(22)32)27(33)23-20(35-4)13-21(36-5)24(30)25(23)38-29/h6-10,12-15H,11H2,1-5H3
InChIKeyWCDBVHDUTGOGMK-UHFFFAOYSA-N
XLogP5.37
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S,7'S)-7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
CID 73330768
(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223
(2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
CID 118254146
(2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione
CID 73332239
(2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione
CID 118254103
(2S,7'R)-5'-amino-7-chloro-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
CID 118254078
(2S,6'R)-7-chloro-2'-(2-hydroxyethyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 118263244
(2S,2'S,6'R)-7-chloro-2'-(2-hydroxyethyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 118254227
7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 163093469
(2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 73330912
(2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione
CID 125430592
methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate
CID 123744221

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate?
The IUPAC name of propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate (CID 118254089) is propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate.
What is the SMILES notation for propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate?
The canonical SMILES for propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate is COc1cc(OC)c2c(c1Cl)OC1(C(=O)c3c(-c4ccccc4)cc(C(=O)OC(C)C)nc3CC1C)C2=O.
What is the InChIKey of propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate?
The InChIKey is WCDBVHDUTGOGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO7/c1-14(2)37-28(34)19-12-17(16-9-7-6-8-10-16)22-18(31-19)11-15(3)29(26(22)32)27(33)23-20(35-4)13-21(36-5)24(30)25(23)38-29/h6-10,12-15H,11H2,1-5H3.
What are the key properties of propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate?
propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate has a molecular weight of 535.98 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate is sourced from PubChem (CID 118254089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).