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

C23H26N2O4 — CID 10572704

IUPACethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate
SMILESCCOC(=O)CCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C23H26N2O4/c1-4-28-20(26)12-13-25(17-8-6-5-7-9-17)21-18-14-16(15-24)10-11-19(18)29-23(2,3)22(21)27/h5-11,14,21-22,27H,4,12-13H2,1-3H3/t21-,22+/m0/s1
InChIKeyRVTCYOQJWZFSRD-FCHUYYIVSA-N
MW394.47 g/mol
LogP3.59
Rot. Bonds6

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

ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate (PubChem CID 10572704) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate
PubChem CID10572704
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate
SMILESCCOC(=O)CCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C23H26N2O4/c1-4-28-20(26)12-13-25(17-8-6-5-7-9-17)21-18-14-16(15-24)10-11-19(18)29-23(2,3)22(21)27/h5-11,14,21-22,27H,4,12-13H2,1-3H3/t21-,22+/m0/s1
InChIKeyRVTCYOQJWZFSRD-FCHUYYIVSA-N
XLogP3.59
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate?
The IUPAC name of ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate (CID 10572704) is ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate.
What is the SMILES notation for ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate?
The canonical SMILES for ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate is CCOC(=O)CCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate?
The InChIKey is RVTCYOQJWZFSRD-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-28-20(26)12-13-25(17-8-6-5-7-9-17)21-18-14-16(15-24)10-11-19(18)29-23(2,3)22(21)27/h5-11,14,21-22,27H,4,12-13H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate?
ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate has a molecular weight of 394.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate is sourced from PubChem (CID 10572704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).