ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate

C32H28ClNO5 — CID 19167244

IUPACethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)COc2cc(C)c(Cl)c(C)c2)Oc2ccc3ccccc3c2C1c1ccccc1
InChIInChI=1S/C32H28ClNO5/c1-4-37-32(36)29-27(22-11-6-5-7-12-22)28-24-13-9-8-10-21(24)14-15-25(28)39-31(29)34-26(35)18-38-23-16-19(2)30(33)20(3)17-23/h5-17,27H,4,18H2,1-3H3,(H,34,35)
InChIKeyITYNFIXQQIOKEE-UHFFFAOYSA-N
MW542.03 g/mol
LogP6.60
Rot. Bonds7

About ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate

ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate (PubChem CID 19167244) has the molecular formula C32H28ClNO5 and a molecular weight of 542.03 g/mol. Its IUPAC name is ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate
PubChem CID19167244
Molecular FormulaC32H28ClNO5
Molecular Weight542.03 g/mol
Exact Mass541.17
IUPAC Nameethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)COc2cc(C)c(Cl)c(C)c2)Oc2ccc3ccccc3c2C1c1ccccc1
InChIInChI=1S/C32H28ClNO5/c1-4-37-32(36)29-27(22-11-6-5-7-12-22)28-24-13-9-8-10-21(24)14-15-25(28)39-31(29)34-26(35)18-38-23-16-19(2)30(33)20(3)17-23/h5-17,27H,4,18H2,1-3H3,(H,34,35)
InChIKeyITYNFIXQQIOKEE-UHFFFAOYSA-N
XLogP6.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate with MolForge

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Related Compounds

ethyl 1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]-1H-benzo[f]chromene-2-carboxylate
CID 19167485
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
2-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 873694
ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 7039551
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-naphthalen-1-ylbenzotriazol-5-yl)acetamide
CID 3525566
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid
CID 7139986
ethyl (4S)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 989181
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 4958111
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-iodophenyl)acetamide
CID 1329877

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate (CID 19167244) is ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate is CCOC(=O)C1=C(NC(=O)COc2cc(C)c(Cl)c(C)c2)Oc2ccc3ccccc3c2C1c1ccccc1.
What is the InChIKey of ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is ITYNFIXQQIOKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClNO5/c1-4-37-32(36)29-27(22-11-6-5-7-12-22)28-24-13-9-8-10-21(24)14-15-25(28)39-31(29)34-26(35)18-38-23-16-19(2)30(33)20(3)17-23/h5-17,27H,4,18H2,1-3H3,(H,34,35).
What are the key properties of ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate?
ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 542.03 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1-phenyl-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 19167244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).