1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate

C24H22ClNO6 — CID 4905568

IUPAC1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESCCc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OCc3ccccc3)c(Cl)cc12
InChIInChI=1S/C24H22ClNO6/c1-2-16-11-22(27)31-20-13-21(18(25)12-17(16)20)32-23(28)19-9-6-10-26(19)24(29)30-14-15-7-4-3-5-8-15/h3-5,7-8,11-13,19H,2,6,9-10,14H2,1H3
InChIKeyLXKYWYYUUPMSIP-UHFFFAOYSA-N
MW455.89 g/mol
LogP4.72
Rot. Bonds5

About 1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate (PubChem CID 4905568) has the molecular formula C24H22ClNO6 and a molecular weight of 455.89 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
PubChem CID4905568
Molecular FormulaC24H22ClNO6
Molecular Weight455.89 g/mol
Exact Mass455.11
IUPAC Name1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
SMILESCCc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OCc3ccccc3)c(Cl)cc12
InChIInChI=1S/C24H22ClNO6/c1-2-16-11-22(27)31-20-13-21(18(25)12-17(16)20)32-23(28)19-9-6-10-26(19)24(29)30-14-15-7-4-3-5-8-15/h3-5,7-8,11-13,19H,2,6,9-10,14H2,1H3
InChIKeyLXKYWYYUUPMSIP-UHFFFAOYSA-N
XLogP4.72
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 3718983
1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 6573823
1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 3277960
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368710
1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 4904399
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate (CID 4905568) is 1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate is CCc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OCc3ccccc3)c(Cl)cc12.
What is the InChIKey of 1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is LXKYWYYUUPMSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO6/c1-2-16-11-22(27)31-20-13-21(18(25)12-17(16)20)32-23(28)19-9-6-10-26(19)24(29)30-14-15-7-4-3-5-8-15/h3-5,7-8,11-13,19H,2,6,9-10,14H2,1H3.
What are the key properties of 1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 455.89 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 4905568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).