ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate

C19H19NO4 — CID 134041128

IUPACethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2COc3ccccc3C2)c1
InChIInChI=1S/C19H19NO4/c1-2-23-19(22)14-7-5-8-16(11-14)20-18(21)15-10-13-6-3-4-9-17(13)24-12-15/h3-9,11,15H,2,10,12H2,1H3,(H,20,21)
InChIKeyPUKINPLZHRIOMX-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.05
Rot. Bonds4

About ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate

ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate (PubChem CID 134041128) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
PubChem CID134041128
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2COc3ccccc3C2)c1
InChIInChI=1S/C19H19NO4/c1-2-23-19(22)14-7-5-8-16(11-14)20-18(21)15-10-13-6-3-4-9-17(13)24-12-15/h3-9,11,15H,2,10,12H2,1H3,(H,20,21)
InChIKeyPUKINPLZHRIOMX-UHFFFAOYSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041040
(3S)-N-(3-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840529
N-(3-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 16648344
(3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9245036
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40840537
N-(3-amino-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057628
methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate
CID 9243838
N-[3-(methylaminomethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119441088
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-5-methyl-1,3-oxazole-4-carboxylate
CID 124623423
ethyl 2-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-5-methyl-1,3-oxazole-4-carboxylate
CID 124623424
ethyl 3-(9H-xanthene-9-carbonylamino)benzoate
CID 1344960
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40840539

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate?
The IUPAC name of ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate (CID 134041128) is ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate.
What is the SMILES notation for ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate?
The canonical SMILES for ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate is CCOC(=O)c1cccc(NC(=O)C2COc3ccccc3C2)c1.
What is the InChIKey of ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate?
The InChIKey is PUKINPLZHRIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-23-19(22)14-7-5-8-16(11-14)20-18(21)15-10-13-6-3-4-9-17(13)24-12-15/h3-9,11,15H,2,10,12H2,1H3,(H,20,21).
What are the key properties of ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate?
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate is sourced from PubChem (CID 134041128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).