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

C22H23ClN2O4 — CID 10573861

IUPACethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate
SMILESCCOC(=O)CN(c1ccc(Cl)cc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C22H23ClN2O4/c1-4-28-19(26)13-25(16-8-6-15(23)7-9-16)20-17-11-14(12-24)5-10-18(17)29-22(2,3)21(20)27/h5-11,20-21,27H,4,13H2,1-3H3/t20-,21+/m0/s1
InChIKeyQBNXAYGZWGWUJL-LEWJYISDSA-N
MW414.89 g/mol
LogP3.85
Rot. Bonds5

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

ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate (PubChem CID 10573861) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate
PubChem CID10573861
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Nameethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate
SMILESCCOC(=O)CN(c1ccc(Cl)cc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C22H23ClN2O4/c1-4-28-19(26)13-25(16-8-6-15(23)7-9-16)20-17-11-14(12-24)5-10-18(17)29-22(2,3)21(20)27/h5-11,20-21,27H,4,13H2,1-3H3/t20-,21+/m0/s1
InChIKeyQBNXAYGZWGWUJL-LEWJYISDSA-N
XLogP3.85
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate?
The IUPAC name of ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate (CID 10573861) is ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate.
What is the SMILES notation for ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate?
The canonical SMILES for ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate is CCOC(=O)CN(c1ccc(Cl)cc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate?
The InChIKey is QBNXAYGZWGWUJL-LEWJYISDSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-4-28-19(26)13-25(16-8-6-15(23)7-9-16)20-17-11-14(12-24)5-10-18(17)29-22(2,3)21(20)27/h5-11,20-21,27H,4,13H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate?
ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate has a molecular weight of 414.89 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate is sourced from PubChem (CID 10573861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).