(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate

C24H26O5 — CID 155559591

IUPAC(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OCc2c(OC(C)C)ccc3c(C)cc(=O)oc23)cc1
InChIInChI=1S/C24H26O5/c1-5-6-17-7-9-18(10-8-17)24(26)27-14-20-21(28-15(2)3)12-11-19-16(4)13-22(25)29-23(19)20/h7-13,15H,5-6,14H2,1-4H3
InChIKeyIUWRFHYRCZXMNW-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.20
Rot. Bonds7

About (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate

(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate (PubChem CID 155559591) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate.

Molecular Properties

Compound Name(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate
PubChem CID155559591
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OCc2c(OC(C)C)ccc3c(C)cc(=O)oc23)cc1
InChIInChI=1S/C24H26O5/c1-5-6-17-7-9-18(10-8-17)24(26)27-14-20-21(28-15(2)3)12-11-19-16(4)13-22(25)29-23(19)20/h7-13,15H,5-6,14H2,1-4H3
InChIKeyIUWRFHYRCZXMNW-UHFFFAOYSA-N
XLogP5.20
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate
CID 4203795
ethyl 2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 2885137
ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1369278
4-methyl-8-propan-2-yloxychromen-2-one
CID 144546530
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 1185325
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 29170589
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 16503659
[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 45352154
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
CID 7917092

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate?
The IUPAC name of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate (CID 155559591) is (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate.
What is the SMILES notation for (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate?
The canonical SMILES for (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate is CCCc1ccc(C(=O)OCc2c(OC(C)C)ccc3c(C)cc(=O)oc23)cc1.
What is the InChIKey of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate?
The InChIKey is IUWRFHYRCZXMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-5-6-17-7-9-18(10-8-17)24(26)27-14-20-21(28-15(2)3)12-11-19-16(4)13-22(25)29-23(19)20/h7-13,15H,5-6,14H2,1-4H3.
What are the key properties of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate?
(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate has a molecular weight of 394.47 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate is sourced from PubChem (CID 155559591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).