methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate

C18H17NO4 — CID 9243838

IUPACmethyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3C2)cc1
InChIInChI=1S/C18H17NO4/c1-22-18(21)12-6-8-15(9-7-12)19-17(20)14-10-13-4-2-3-5-16(13)23-11-14/h2-9,14H,10-11H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyKNTBJRGCWCMKRS-CQSZACIVSA-N
MW311.34 g/mol
LogP2.66
Rot. Bonds3

About methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate

methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate (PubChem CID 9243838) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate
PubChem CID9243838
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3C2)cc1
InChIInChI=1S/C18H17NO4/c1-22-18(21)12-6-8-15(9-7-12)19-17(20)14-10-13-4-2-3-5-16(13)23-11-14/h2-9,14H,10-11H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyKNTBJRGCWCMKRS-CQSZACIVSA-N
XLogP2.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-bromophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578129
N-[4-(methanesulfonamido)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134042695
N-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64795048
(3S)-N-(3-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840529
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
CID 134041128
N-(3-amino-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057628
(3R)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 25413455
N-[4-(propan-2-ylsulfamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041063
(3S)-N-(3-acetamido-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95153639
(3R)-N-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97072881
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 46628982
N-(3-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 16648344

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate (CID 9243838) is methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3C2)cc1.
What is the InChIKey of methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate?
The InChIKey is KNTBJRGCWCMKRS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-18(21)12-6-8-15(9-7-12)19-17(20)14-10-13-4-2-3-5-16(13)23-11-14/h2-9,14H,10-11H2,1H3,(H,19,20)/t14-/m1/s1.
What are the key properties of methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate?
methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate has a molecular weight of 311.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 9243838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).