3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C24H25NO5 — CID 40917105

IUPAC3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCOc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OCN(C[C@@H]2CCCO2)C4)cc1
InChIInChI=1S/C24H25NO5/c1-15-22(16-5-7-17(27-2)8-6-16)23(26)19-9-10-21-20(24(19)30-15)13-25(14-29-21)12-18-4-3-11-28-18/h5-10,18H,3-4,11-14H2,1-2H3/t18-/m0/s1
InChIKeyYPQKKKQCZCZIRA-SFHVURJKSA-N
MW407.47 g/mol
LogP4.11
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 40917105) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID40917105
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCOc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OCN(C[C@@H]2CCCO2)C4)cc1
InChIInChI=1S/C24H25NO5/c1-15-22(16-5-7-17(27-2)8-6-16)23(26)19-9-10-21-20(24(19)30-15)13-25(14-29-21)12-18-4-3-11-28-18/h5-10,18H,3-4,11-14H2,1-2H3/t18-/m0/s1
InChIKeyYPQKKKQCZCZIRA-SFHVURJKSA-N
XLogP4.11
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-cyclopropyl-2-methyl-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282422
9-cyclopropyl-3-(4-methoxyphenoxy)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282434
9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 74587851
3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 110276463
9-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399903
9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2047807
1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
CID 1279724
16-[2-(oxolan-2-yl)ethyl]-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione
CID 76955755
5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one
CID 122685022
3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397221
9-(3-methoxypropyl)-4-methyl-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 25282326
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276341

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 40917105) is 3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OCN(C[C@@H]2CCCO2)C4)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is YPQKKKQCZCZIRA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25NO5/c1-15-22(16-5-7-17(27-2)8-6-16)23(26)19-9-10-21-20(24(19)30-15)13-25(14-29-21)12-18-4-3-11-28-18/h5-10,18H,3-4,11-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 407.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 40917105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).