ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate

C36H29NO5 — CID 19167485

IUPACethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)COc2ccc(-c3ccccc3)cc2)Oc2ccc3ccccc3c2C1c1ccccc1
InChIInChI=1S/C36H29NO5/c1-2-40-36(39)34-32(27-14-7-4-8-15-27)33-29-16-10-9-13-26(29)19-22-30(33)42-35(34)37-31(38)23-41-28-20-17-25(18-21-28)24-11-5-3-6-12-24/h3-22,32H,2,23H2,1H3,(H,37,38)
InChIKeyJZRYSPUQBBDDKW-UHFFFAOYSA-N
MW555.63 g/mol
LogP7.00
Rot. Bonds8

About ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate

ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate (PubChem CID 19167485) has the molecular formula C36H29NO5 and a molecular weight of 555.63 g/mol. Its IUPAC name is ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate
PubChem CID19167485
Molecular FormulaC36H29NO5
Molecular Weight555.63 g/mol
Exact Mass555.20
IUPAC Nameethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)COc2ccc(-c3ccccc3)cc2)Oc2ccc3ccccc3c2C1c1ccccc1
InChIInChI=1S/C36H29NO5/c1-2-40-36(39)34-32(27-14-7-4-8-15-27)33-29-16-10-9-13-26(29)19-22-30(33)42-35(34)37-31(38)23-41-28-20-17-25(18-21-28)24-11-5-3-6-12-24/h3-22,32H,2,23H2,1H3,(H,37,38)
InChIKeyJZRYSPUQBBDDKW-UHFFFAOYSA-N
XLogP7.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 19167244
ethyl 3-(1-benzofuran-2-carbonylamino)-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 19167233
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
ethyl 4-[4-(2-anilino-2-oxoethoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846232
2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578133
ethyl 2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]benzoate
CID 19172378
N-(4-anilinophenyl)-2-(4-phenylphenoxy)acetamide
CID 4511463
ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate
CID 12858633
2-naphthalen-1-yl-N'-[2-(4-phenylphenoxy)acetyl]acetohydrazide
CID 4513399
ethyl (6R)-3,4-dimethyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 7294613
ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 7039551
ethyl (4S)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 989181

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate (CID 19167485) is ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate is CCOC(=O)C1=C(NC(=O)COc2ccc(-c3ccccc3)cc2)Oc2ccc3ccccc3c2C1c1ccccc1.
What is the InChIKey of ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is JZRYSPUQBBDDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO5/c1-2-40-36(39)34-32(27-14-7-4-8-15-27)33-29-16-10-9-13-26(29)19-22-30(33)42-35(34)37-31(38)23-41-28-20-17-25(18-21-28)24-11-5-3-6-12-24/h3-22,32H,2,23H2,1H3,(H,37,38).
What are the key properties of ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate?
ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 19167485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).