(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate

C23H28ClNO5 — CID 143187483

IUPAC(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate
SMILESCCN(Cl)C(C)(C)C(=O)Oc1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)CC2
InChIInChI=1S/C23H28ClNO5/c1-7-25(24)23(5,6)21(27)29-20-17-12-13-22(3,4)30-18(17)15-10-8-9-11-16(15)19(20)28-14(2)26/h8-11H,7,12-13H2,1-6H3
InChIKeyPMRZPKLEXWHAPI-UHFFFAOYSA-N
MW433.93 g/mol
LogP5.03
Rot. Bonds5

About (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate

(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate (PubChem CID 143187483) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Name(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate
PubChem CID143187483
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate
SMILESCCN(Cl)C(C)(C)C(=O)Oc1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)CC2
InChIInChI=1S/C23H28ClNO5/c1-7-25(24)23(5,6)21(27)29-20-17-12-13-22(3,4)30-18(17)15-10-8-9-11-16(15)19(20)28-14(2)26/h8-11H,7,12-13H2,1-6H3
InChIKeyPMRZPKLEXWHAPI-UHFFFAOYSA-N
XLogP5.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.93
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate
CID 162236159
(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate
CID 58601418
(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride
CID 162043840
acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 161074046
(2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91188107
10,10-dimethyl-4-propyl-5,11-dioxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),13,15-hexaene
CID 10494099
2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
CID 162656091
[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 12991922
[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19023992
[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19024037
3-(5-methoxy-2,2,8,8-tetramethyl-3,4,6,7-tetrahydropyrano[3,2-g]chromen-10-yl)-1,1-diphenylpropan-1-ol
CID 627589
(2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134723840

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate?
The IUPAC name of (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate (CID 143187483) is (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate.
What is the SMILES notation for (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate?
The canonical SMILES for (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate is CCN(Cl)C(C)(C)C(=O)Oc1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)CC2.
What is the InChIKey of (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate?
The InChIKey is PMRZPKLEXWHAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO5/c1-7-25(24)23(5,6)21(27)29-20-17-12-13-22(3,4)30-18(17)15-10-8-9-11-16(15)19(20)28-14(2)26/h8-11H,7,12-13H2,1-6H3.
What are the key properties of (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate?
(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate has a molecular weight of 433.93 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate is sourced from PubChem (CID 143187483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).