1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone

C20H23NO6 — CID 19851997

IUPAC1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCOc2ccccc2[N+](=O)[O-])ccc(C(C)=O)c1O
InChIInChI=1S/C20H23NO6/c1-3-7-16-18(11-10-15(14(2)22)20(16)23)26-12-6-13-27-19-9-5-4-8-17(19)21(24)25/h4-5,8-11,23H,3,6-7,12-13H2,1-2H3
InChIKeyWZIHKJOICWADGT-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.30
Rot. Bonds10

About 1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone

1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone (PubChem CID 19851997) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
PubChem CID19851997
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCOc2ccccc2[N+](=O)[O-])ccc(C(C)=O)c1O
InChIInChI=1S/C20H23NO6/c1-3-7-16-18(11-10-15(14(2)22)20(16)23)26-12-6-13-27-19-9-5-4-8-17(19)21(24)25/h4-5,8-11,23H,3,6-7,12-13H2,1-2H3
InChIKeyWZIHKJOICWADGT-UHFFFAOYSA-N
XLogP4.30
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19852001
(E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid
CID 13019334
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 70448026
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethyl]quinazolin-4-one
CID 94036694

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone (CID 19851997) is 1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone is CCCc1c(OCCCOc2ccccc2[N+](=O)[O-])ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone?
The InChIKey is WZIHKJOICWADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-3-7-16-18(11-10-15(14(2)22)20(16)23)26-12-6-13-27-19-9-5-4-8-17(19)21(24)25/h4-5,8-11,23H,3,6-7,12-13H2,1-2H3.
What are the key properties of 1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone?
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone has a molecular weight of 373.41 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone is sourced from PubChem (CID 19851997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).