2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one

C28H29NO4 — CID 10072111

IUPAC2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one
SMILESCC(C)NCC(O)COc1ccc2c(=O)c(-c3ccccc3)c(Cc3ccccc3)oc2c1
InChIInChI=1S/C28H29NO4/c1-19(2)29-17-22(30)18-32-23-13-14-24-25(16-23)33-26(15-20-9-5-3-6-10-20)27(28(24)31)21-11-7-4-8-12-21/h3-14,16,19,22,29-30H,15,17-18H2,1-2H3
InChIKeyWFKOLKQGJDPGNN-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.79
Rot. Bonds9

About 2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one

2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one (PubChem CID 10072111) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one.

Molecular Properties

Compound Name2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one
PubChem CID10072111
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one
SMILESCC(C)NCC(O)COc1ccc2c(=O)c(-c3ccccc3)c(Cc3ccccc3)oc2c1
InChIInChI=1S/C28H29NO4/c1-19(2)29-17-22(30)18-32-23-13-14-24-25(16-23)33-26(15-20-9-5-3-6-10-20)27(28(24)31)21-11-7-4-8-12-21/h3-14,16,19,22,29-30H,15,17-18H2,1-2H3
InChIKeyWFKOLKQGJDPGNN-UHFFFAOYSA-N
XLogP4.79
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxy-2-phenylchromen-4-one
CID 14408569
7-(3-anilino-2-hydroxypropoxy)-2,3-diphenylchromen-4-one
CID 14626335
3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one
CID 13370638
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
7-[2-hydroxy-3-(2-phenylethylamino)propoxy]-2-phenylchromen-4-one;hydrochloride
CID 14626307
[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate
CID 14373562
3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-5H-[1]benzofuro[3,2-c]quinolin-6-one
CID 15017612
7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 70448638
2-benzyl-6-methoxy-3-(4-methoxyphenyl)-1-benzofuran
CID 154708443
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810
3-methoxy-2-phenyl-7-[3-(propan-2-ylamino)propoxy]chromen-4-one
CID 10384334

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one?
The IUPAC name of 2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one (CID 10072111) is 2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one.
What is the SMILES notation for 2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one?
The canonical SMILES for 2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one is CC(C)NCC(O)COc1ccc2c(=O)c(-c3ccccc3)c(Cc3ccccc3)oc2c1.
What is the InChIKey of 2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one?
The InChIKey is WFKOLKQGJDPGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-19(2)29-17-22(30)18-32-23-13-14-24-25(16-23)33-26(15-20-9-5-3-6-10-20)27(28(24)31)21-11-7-4-8-12-21/h3-14,16,19,22,29-30H,15,17-18H2,1-2H3.
What are the key properties of 2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one?
2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one has a molecular weight of 443.54 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one is sourced from PubChem (CID 10072111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).