(2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide

C30H27NO7 — CID 97424920

IUPAC(2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
SMILESC=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C30H27NO7/c1-17(2)16-36-23-14-9-18(15-24(23)35-4)25-26-27(21-7-5-6-8-22(21)37-30(26)33)38-28(25)29(32)31-19-10-12-20(34-3)13-11-19/h5-15,25,28H,1,16H2,2-4H3,(H,31,32)/t25-,28-/m0/s1
InChIKeyOTFAXMLNPJEHRH-LSYYVWMOSA-N
MW513.55 g/mol
LogP5.30
Rot. Bonds8

About (2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide

(2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide (PubChem CID 97424920) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is (2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
PubChem CID97424920
Molecular FormulaC30H27NO7
Molecular Weight513.55 g/mol
Exact Mass513.18
IUPAC Name(2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
SMILESC=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C30H27NO7/c1-17(2)16-36-23-14-9-18(15-24(23)35-4)25-26-27(21-7-5-6-8-22(21)37-30(26)33)38-28(25)29(32)31-19-10-12-20(34-3)13-11-19/h5-15,25,28H,1,16H2,2-4H3,(H,31,32)/t25-,28-/m0/s1
InChIKeyOTFAXMLNPJEHRH-LSYYVWMOSA-N
XLogP5.30
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424864
(2R,3R)-3-(3-hydroxy-4-methoxyphenyl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423917
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97425099
(2R,3R)-3-[4-(2-methylprop-2-enoxy)phenyl]-4-oxo-N-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423872
(2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424428
(2R,3R)-N-(4-methoxyphenyl)-4-oxo-3-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423987
(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
(2R,3R)-3-(2,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424575
(2S,3R)-N-(4-methoxyphenyl)-4-oxo-3-(4-propan-2-ylphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97425547
(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424318
(2S,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424316
3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 71826456

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
The IUPAC name of (2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide (CID 97424920) is (2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
The canonical SMILES for (2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide is C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(OC)cc2)cc1OC.
What is the InChIKey of (2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
The InChIKey is OTFAXMLNPJEHRH-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H27NO7/c1-17(2)16-36-23-14-9-18(15-24(23)35-4)25-26-27(21-7-5-6-8-22(21)37-30(26)33)38-28(25)29(32)31-19-10-12-20(34-3)13-11-19/h5-15,25,28H,1,16H2,2-4H3,(H,31,32)/t25-,28-/m0/s1.
What are the key properties of (2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
(2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 97424920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).