ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate

C26H25NO3 — CID 25034226

IUPACethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate
SMILESCCOC(=O)c1c(C)c(Nc2ccccc2)c2c(c1-c1ccccc1)C=CC(C)O2
InChIInChI=1S/C26H25NO3/c1-4-29-26(28)22-18(3)24(27-20-13-9-6-10-14-20)25-21(16-15-17(2)30-25)23(22)19-11-7-5-8-12-19/h5-17,27H,4H2,1-3H3
InChIKeyGXXZTUJHSJOFAU-UHFFFAOYSA-N
MW399.49 g/mol
LogP6.38
Rot. Bonds5

About ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate

ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate (PubChem CID 25034226) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate
PubChem CID25034226
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Nameethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate
SMILESCCOC(=O)c1c(C)c(Nc2ccccc2)c2c(c1-c1ccccc1)C=CC(C)O2
InChIInChI=1S/C26H25NO3/c1-4-29-26(28)22-18(3)24(27-20-13-9-6-10-14-20)25-21(16-15-17(2)30-25)23(22)19-11-7-5-8-12-19/h5-17,27H,4H2,1-3H3
InChIKeyGXXZTUJHSJOFAU-UHFFFAOYSA-N
XLogP6.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-anilino-5-[(1Z)-buta-1,3-dienyl]-4-hydroxy-2-methyl-6-phenylbenzoate
CID 25034225
ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate
CID 18316931
ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate
CID 101231625
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl 5-benzamido-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 156598657
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
CID 2324637
ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
CID 23767913
ethyl 2-benzamido-4,5-diphenylfuran-3-carboxylate
CID 126122147
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481

Frequently Asked Questions

What is the IUPAC name of ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate?
The IUPAC name of ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate (CID 25034226) is ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate.
What is the SMILES notation for ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate?
The canonical SMILES for ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate is CCOC(=O)c1c(C)c(Nc2ccccc2)c2c(c1-c1ccccc1)C=CC(C)O2.
What is the InChIKey of ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate?
The InChIKey is GXXZTUJHSJOFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-4-29-26(28)22-18(3)24(27-20-13-9-6-10-14-20)25-21(16-15-17(2)30-25)23(22)19-11-7-5-8-12-19/h5-17,27H,4H2,1-3H3.
What are the key properties of ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate?
ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-anilino-2,7-dimethyl-5-phenyl-2H-chromene-6-carboxylate is sourced from PubChem (CID 25034226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).