(2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide

C24H19BrN2O7 — CID 98085565

IUPAC(2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
SMILESCOc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2cc(C)on2)cc(Br)c1OC
InChIInChI=1S/C24H19BrN2O7/c1-11-8-17(27-34-11)26-23(28)22-18(12-9-14(25)21(31-3)16(10-12)30-2)19-20(33-22)13-6-4-5-7-15(13)32-24(19)29/h4-10,18,22H,1-3H3,(H,26,27,28)/t18-,22-/m0/s1
InChIKeyAKTGGYQQPACBDO-AVRDEDQJSA-N
MW527.33 g/mol
LogP4.40
Rot. Bonds5

About (2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide

(2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide (PubChem CID 98085565) has the molecular formula C24H19BrN2O7 and a molecular weight of 527.33 g/mol. Its IUPAC name is (2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
PubChem CID98085565
Molecular FormulaC24H19BrN2O7
Molecular Weight527.33 g/mol
Exact Mass526.04
IUPAC Name(2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
SMILESCOc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2cc(C)on2)cc(Br)c1OC
InChIInChI=1S/C24H19BrN2O7/c1-11-8-17(27-34-11)26-23(28)22-18(12-9-14(25)21(31-3)16(10-12)30-2)19-20(33-22)13-6-4-5-7-15(13)32-24(19)29/h4-10,18,22H,1-3H3,(H,26,27,28)/t18-,22-/m0/s1
InChIKeyAKTGGYQQPACBDO-AVRDEDQJSA-N
XLogP4.40
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.33
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97425258
N-(4-chlorophenyl)-4-oxo-3-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 91973175
(2R,3S)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3-propan-2-yl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424099
(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)-3-(3-hydroxy-4-methoxyphenyl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423917
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 71826114
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97425099
(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)-N-(4-methoxyphenyl)-4-oxo-3-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423987
3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 71826456
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754351
(2R,3R)-3-(2,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424575

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
The IUPAC name of (2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide (CID 98085565) is (2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
The canonical SMILES for (2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide is COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2cc(C)on2)cc(Br)c1OC.
What is the InChIKey of (2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
The InChIKey is AKTGGYQQPACBDO-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H19BrN2O7/c1-11-8-17(27-34-11)26-23(28)22-18(12-9-14(25)21(31-3)16(10-12)30-2)19-20(33-22)13-6-4-5-7-15(13)32-24(19)29/h4-10,18,22H,1-3H3,(H,26,27,28)/t18-,22-/m0/s1.
What are the key properties of (2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide?
(2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide has a molecular weight of 527.33 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 98085565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).