(E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one

C28H31NO4 — CID 16638046

IUPAC(E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one
SMILESCCCNCC(O)COc1ccc(OCc2ccccc2)cc1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H31NO4/c1-2-17-29-19-24(30)21-33-28-16-14-25(32-20-23-11-7-4-8-12-23)18-26(28)27(31)15-13-22-9-5-3-6-10-22/h3-16,18,24,29-30H,2,17,19-21H2,1H3/b15-13+
InChIKeySTVHHBANCGMGSK-FYWRMAATSA-N
MW445.56 g/mol
LogP4.90
Rot. Bonds13

About (E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one

(E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one (PubChem CID 16638046) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one
PubChem CID16638046
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name(E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one
SMILESCCCNCC(O)COc1ccc(OCc2ccccc2)cc1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H31NO4/c1-2-17-29-19-24(30)21-33-28-16-14-25(32-20-23-11-7-4-8-12-23)18-26(28)27(31)15-13-22-9-5-3-6-10-22/h3-16,18,24,29-30H,2,17,19-21H2,1H3/b15-13+
InChIKeySTVHHBANCGMGSK-FYWRMAATSA-N
XLogP4.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methoxymethyl)phenoxy]-3-(propylamino)propan-2-ol
CID 63986764
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide
CID 21397706
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one
CID 168806042
3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one
CID 13370638
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627
2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 46819695
(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 6153182
3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid
CID 170887038

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one (CID 16638046) is (E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one is CCCNCC(O)COc1ccc(OCc2ccccc2)cc1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one?
The InChIKey is STVHHBANCGMGSK-FYWRMAATSA-N. The full InChI is InChI=1S/C28H31NO4/c1-2-17-29-19-24(30)21-33-28-16-14-25(32-20-23-11-7-4-8-12-23)18-26(28)27(31)15-13-22-9-5-3-6-10-22/h3-16,18,24,29-30H,2,17,19-21H2,1H3/b15-13+.
What are the key properties of (E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one?
(E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one has a molecular weight of 445.56 g/mol, XLogP of 4.90, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 16638046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).