(2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide

C27H21NO8 — CID 97425420

IUPAC(2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c3c(c2)OCO3)cc1
InChIInChI=1S/C27H21NO8/c1-31-16-9-7-15(8-10-16)28-26(29)25-21(14-11-19(32-2)24-20(12-14)33-13-34-24)22-23(36-25)17-5-3-4-6-18(17)35-27(22)30/h3-12,21,25H,13H2,1-2H3,(H,28,29)/t21-,25+/m1/s1
InChIKeyGVMWCLOYHHNGHQ-BWKNWUBXSA-N
MW487.46 g/mol
LogP4.07
Rot. Bonds5

About (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide

(2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide (PubChem CID 97425420) has the molecular formula C27H21NO8 and a molecular weight of 487.46 g/mol. Its IUPAC name is (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
PubChem CID97425420
Molecular FormulaC27H21NO8
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name(2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c3c(c2)OCO3)cc1
InChIInChI=1S/C27H21NO8/c1-31-16-9-7-15(8-10-16)28-26(29)25-21(14-11-19(32-2)24-20(12-14)33-13-34-24)22-23(36-25)17-5-3-4-6-18(17)35-27(22)30/h3-12,21,25H,13H2,1-2H3,(H,28,29)/t21-,25+/m1/s1
InChIKeyGVMWCLOYHHNGHQ-BWKNWUBXSA-N
XLogP4.07
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
The IUPAC name of (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide (CID 97425420) is (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
The canonical SMILES for (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide is COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c3c(c2)OCO3)cc1.
What is the InChIKey of (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
The InChIKey is GVMWCLOYHHNGHQ-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H21NO8/c1-31-16-9-7-15(8-10-16)28-26(29)25-21(14-11-19(32-2)24-20(12-14)33-13-34-24)22-23(36-25)17-5-3-4-6-18(17)35-27(22)30/h3-12,21,25H,13H2,1-2H3,(H,28,29)/t21-,25+/m1/s1.
What are the key properties of (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
(2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide has a molecular weight of 487.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 97425420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).