ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate

C29H25NO6 — CID 141438569

IUPACethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)c2ccc(OC)cc2)C(=O)Oc2ccccc2[C@H]1C#Cc1ccc(C)cc1
InChIInChI=1S/C29H25NO6/c1-4-35-27(32)29(30-26(31)21-14-16-22(34-3)17-15-21)24(18-13-20-11-9-19(2)10-12-20)23-7-5-6-8-25(23)36-28(29)33/h5-12,14-17,24H,4H2,1-3H3,(H,30,31)/t24-,29-/m1/s1
InChIKeyGGLDNWUDCHLOCK-FUFSCUOVSA-N
MW483.52 g/mol
LogP3.79
Rot. Bonds5

About ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate

ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate (PubChem CID 141438569) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate
PubChem CID141438569
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Nameethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)c2ccc(OC)cc2)C(=O)Oc2ccccc2[C@H]1C#Cc1ccc(C)cc1
InChIInChI=1S/C29H25NO6/c1-4-35-27(32)29(30-26(31)21-14-16-22(34-3)17-15-21)24(18-13-20-11-9-19(2)10-12-20)23-7-5-6-8-25(23)36-28(29)33/h5-12,14-17,24H,4H2,1-3H3,(H,30,31)/t24-,29-/m1/s1
InChIKeyGGLDNWUDCHLOCK-FUFSCUOVSA-N
XLogP3.79
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (13S,14R,15S)-14-methyl-14-(4-methylbenzoyl)-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 1265812
cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 102414455
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 145128070
ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
CID 129440202
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652
methyl (1R,1aS,7bS)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 27044156
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 43044722

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate (CID 141438569) is ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate is CCOC(=O)[C@@]1(NC(=O)c2ccc(OC)cc2)C(=O)Oc2ccccc2[C@H]1C#Cc1ccc(C)cc1.
What is the InChIKey of ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate?
The InChIKey is GGLDNWUDCHLOCK-FUFSCUOVSA-N. The full InChI is InChI=1S/C29H25NO6/c1-4-35-27(32)29(30-26(31)21-14-16-22(34-3)17-15-21)24(18-13-20-11-9-19(2)10-12-20)23-7-5-6-8-25(23)36-28(29)33/h5-12,14-17,24H,4H2,1-3H3,(H,30,31)/t24-,29-/m1/s1.
What are the key properties of ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate?
ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate is sourced from PubChem (CID 141438569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).