[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate

C25H27NO5 — CID 1444651

IUPAC[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESCOc1ccc([C@@H](OC(=O)C2=Cc3ccccc3OC2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H27NO5/c1-29-21-13-11-17(12-14-21)23(24(27)26-20-8-3-2-4-9-20)31-25(28)19-15-18-7-5-6-10-22(18)30-16-19/h5-7,10-15,20,23H,2-4,8-9,16H2,1H3,(H,26,27)/t23-/m1/s1
InChIKeyBJHBEKJDLNQRFT-HSZRJFAPSA-N
MW421.49 g/mol
LogP4.20
Rot. Bonds6

About [(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate

[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 1444651) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID1444651
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESCOc1ccc([C@@H](OC(=O)C2=Cc3ccccc3OC2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H27NO5/c1-29-21-13-11-17(12-14-21)23(24(27)26-20-8-3-2-4-9-20)31-25(28)19-15-18-7-5-6-10-22(18)30-16-19/h5-7,10-15,20,23H,2-4,8-9,16H2,1H3,(H,26,27)/t23-/m1/s1
InChIKeyBJHBEKJDLNQRFT-HSZRJFAPSA-N
XLogP4.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclohexylamino)-2-oxo-1-phenylethyl] 2H-chromene-3-carboxylate
CID 6487935
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2H-chromene-3-carboxylate
CID 8747959
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745772
[(4-methoxyphenyl)-phenylmethyl] 2H-chromene-3-carboxylate
CID 3231535
N-cyclooctyl-2H-chromene-3-carboxamide
CID 22578430
N-cyclohexyl-2H-chromene-3-carboxamide
CID 9043314
[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 1,2-oxazole-5-carboxylate
CID 3224124
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2H-chromene-3-carboxylate
CID 8744452
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745614
(2R)-N-cyclohexyl-2-methoxy-2-phenylacetamide
CID 101462807
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 55389938
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506979

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate (CID 1444651) is [(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate is COc1ccc([C@@H](OC(=O)C2=Cc3ccccc3OC2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of [(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is BJHBEKJDLNQRFT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27NO5/c1-29-21-13-11-17(12-14-21)23(24(27)26-20-8-3-2-4-9-20)31-25(28)19-15-18-7-5-6-10-22(18)30-16-19/h5-7,10-15,20,23H,2-4,8-9,16H2,1H3,(H,26,27)/t23-/m1/s1.
What are the key properties of [(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate?
[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 1444651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).