4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one

C28H37NO6 — CID 57315645

IUPAC4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one
SMILESCCCCCCCCCCCCc1ccc(OC(O)C=CC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-16-24(17-14-22)35-28(32)20-19-26(30)23-15-18-27(31)25(21-23)29(33)34/h13-21,28,31-32H,2-12H2,1H3
InChIKeyNPMPHPXDMRTWFZ-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.90
Rot. Bonds17

About 4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one

4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one (PubChem CID 57315645) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one.

Molecular Properties

Compound Name4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one
PubChem CID57315645
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Name4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one
SMILESCCCCCCCCCCCCc1ccc(OC(O)C=CC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-16-24(17-14-22)35-28(32)20-19-26(30)23-15-18-27(31)25(21-23)29(33)34/h13-21,28,31-32H,2-12H2,1H3
InChIKeyNPMPHPXDMRTWFZ-UHFFFAOYSA-N
XLogP6.90
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

2-nitro-4-octadecylphenol
CID 19847264
2-nitro-4-octan-2-yloxyphenol
CID 22922931
(Z)-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10738059
5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one
CID 57135232
[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate
CID 132573588
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169
2-nitro-4-propan-2-yloxyphenol
CID 11820026
2-ethoxy-2-(4-nonylphenoxy)acetic acid
CID 100952243
sodium 4-decylbenzoate
CID 68743346
2-(4-octylphenoxy)propanoic acid
CID 158773320
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
[4-(difluoromethoxy)phenyl] 4-nonylbenzoate
CID 152641158

Frequently Asked Questions

What is the IUPAC name of 4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one?
The IUPAC name of 4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one (CID 57315645) is 4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one.
What is the SMILES notation for 4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one?
The canonical SMILES for 4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one is CCCCCCCCCCCCc1ccc(OC(O)C=CC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one?
The InChIKey is NPMPHPXDMRTWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-16-24(17-14-22)35-28(32)20-19-26(30)23-15-18-27(31)25(21-23)29(33)34/h13-21,28,31-32H,2-12H2,1H3.
What are the key properties of 4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one?
4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one has a molecular weight of 483.61 g/mol, XLogP of 6.90, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one is sourced from PubChem (CID 57315645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).