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

C28H29NO5 — CID 139666100

IUPACethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate
SMILESCCOC(=O)CN(c1ccccc1)[C@H]1c2cc(C(=O)c3ccccc3)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C28H29NO5/c1-4-33-24(30)18-29(21-13-9-6-10-14-21)25-22-17-20(26(31)19-11-7-5-8-12-19)15-16-23(22)34-28(2,3)27(25)32/h5-17,25,27,32H,4,18H2,1-3H3/t25-,27+/m0/s1
InChIKeyDTPBOKQISVDALU-AHKZPQOWSA-N
MW459.54 g/mol
LogP4.56
Rot. Bonds7

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

ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate (PubChem CID 139666100) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate
PubChem CID139666100
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Nameethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate
SMILESCCOC(=O)CN(c1ccccc1)[C@H]1c2cc(C(=O)c3ccccc3)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C28H29NO5/c1-4-33-24(30)18-29(21-13-9-6-10-14-21)25-22-17-20(26(31)19-11-7-5-8-12-19)15-16-23(22)34-28(2,3)27(25)32/h5-17,25,27,32H,4,18H2,1-3H3/t25-,27+/m0/s1
InChIKeyDTPBOKQISVDALU-AHKZPQOWSA-N
XLogP4.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate with MolForge

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Related Compounds

[(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone
CID 10709125
(3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 18666823
N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide
CID 10643444
(3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile
CID 67800222
4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylic acid
CID 126511695
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
ethyl 2-[benzoyl(chloro)amino]acetate
CID 121217750
ethyl 2-(N-sulfamoylanilino)acetate
CID 67139831
CID 6332799
CID 6332799
ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
CID 160563226
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
CID 18645519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate (CID 139666100) is ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate is CCOC(=O)CN(c1ccccc1)[C@H]1c2cc(C(=O)c3ccccc3)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate?
The InChIKey is DTPBOKQISVDALU-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H29NO5/c1-4-33-24(30)18-29(21-13-9-6-10-14-21)25-22-17-20(26(31)19-11-7-5-8-12-19)15-16-23(22)34-28(2,3)27(25)32/h5-17,25,27,32H,4,18H2,1-3H3/t25-,27+/m0/s1.
What are the key properties of ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate?
ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate has a molecular weight of 459.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[(3R,4S)-6-benzoyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate is sourced from PubChem (CID 139666100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).