ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate

C24H28N2O4 — CID 10811429

IUPACethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate
SMILESCCOC(=O)CCCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C24H28N2O4/c1-4-29-21(27)11-8-14-26(18-9-6-5-7-10-18)22-19-15-17(16-25)12-13-20(19)30-24(2,3)23(22)28/h5-7,9-10,12-13,15,22-23,28H,4,8,11,14H2,1-3H3/t22-,23+/m0/s1
InChIKeySTHQKYZZPYHRAG-XZOQPEGZSA-N
MW408.50 g/mol
LogP3.98
Rot. Bonds7

About ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate

ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate (PubChem CID 10811429) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate
PubChem CID10811429
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nameethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate
SMILESCCOC(=O)CCCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C24H28N2O4/c1-4-29-21(27)11-8-14-26(18-9-6-5-7-10-18)22-19-15-17(16-25)12-13-20(19)30-24(2,3)23(22)28/h5-7,9-10,12-13,15,22-23,28H,4,8,11,14H2,1-3H3/t22-,23+/m0/s1
InChIKeySTHQKYZZPYHRAG-XZOQPEGZSA-N
XLogP3.98
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate?
The IUPAC name of ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate (CID 10811429) is ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate.
What is the SMILES notation for ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate?
The canonical SMILES for ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate is CCOC(=O)CCCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate?
The InChIKey is STHQKYZZPYHRAG-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-29-21(27)11-8-14-26(18-9-6-5-7-10-18)22-19-15-17(16-25)12-13-20(19)30-24(2,3)23(22)28/h5-7,9-10,12-13,15,22-23,28H,4,8,11,14H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate?
ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate has a molecular weight of 408.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate is sourced from PubChem (CID 10811429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).