methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate

C23H24O5 — CID 7345361

IUPACmethyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
SMILESCCCCc1cc(=O)oc2c(C)c(O[C@H](C(=O)OC)c3ccccc3)ccc12
InChIInChI=1S/C23H24O5/c1-4-5-9-17-14-20(24)28-21-15(2)19(13-12-18(17)21)27-22(23(25)26-3)16-10-7-6-8-11-16/h6-8,10-14,22H,4-5,9H2,1-3H3/t22-/m0/s1
InChIKeyALMOGMUMKFLFLN-QFIPXVFZSA-N
MW380.44 g/mol
LogP4.74
Rot. Bonds7

About methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate

methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate (PubChem CID 7345361) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
PubChem CID7345361
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Namemethyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
SMILESCCCCc1cc(=O)oc2c(C)c(O[C@H](C(=O)OC)c3ccccc3)ccc12
InChIInChI=1S/C23H24O5/c1-4-5-9-17-14-20(24)28-21-15(2)19(13-12-18(17)21)27-22(23(25)26-3)16-10-7-6-8-11-16/h6-8,10-14,22H,4-5,9H2,1-3H3/t22-/m0/s1
InChIKeyALMOGMUMKFLFLN-QFIPXVFZSA-N
XLogP4.74
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate 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

ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2955561
(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 42235156
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 799848
(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7621963
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3731948
(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7618429
4-butyl-8-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292470
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970
(4-butyl-8-methyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3725541

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
The IUPAC name of methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate (CID 7345361) is methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate is CCCCc1cc(=O)oc2c(C)c(O[C@H](C(=O)OC)c3ccccc3)ccc12.
What is the InChIKey of methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
The InChIKey is ALMOGMUMKFLFLN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24O5/c1-4-5-9-17-14-20(24)28-21-15(2)19(13-12-18(17)21)27-22(23(25)26-3)16-10-7-6-8-11-16/h6-8,10-14,22H,4-5,9H2,1-3H3/t22-/m0/s1.
What are the key properties of methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate has a molecular weight of 380.44 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate is sourced from PubChem (CID 7345361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).