1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one

C24H33NO4 — CID 143314096

IUPAC1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one
SMILESCCCCONc1ccc(-c2ccc(C(=O)C(C)CCCCC(O)O)cc2)cc1
InChIInChI=1S/C24H33NO4/c1-3-4-17-29-25-22-15-13-20(14-16-22)19-9-11-21(12-10-19)24(28)18(2)7-5-6-8-23(26)27/h9-16,18,23,25-27H,3-8,17H2,1-2H3
InChIKeyRFKPTUWHYQLERG-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.19
Rot. Bonds13

About 1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one

1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one (PubChem CID 143314096) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one.

Molecular Properties

Compound Name1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one
PubChem CID143314096
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one
SMILESCCCCONc1ccc(-c2ccc(C(=O)C(C)CCCCC(O)O)cc2)cc1
InChIInChI=1S/C24H33NO4/c1-3-4-17-29-25-22-15-13-20(14-16-22)19-9-11-21(12-10-19)24(28)18(2)7-5-6-8-23(26)27/h9-16,18,23,25-27H,3-8,17H2,1-2H3
InChIKeyRFKPTUWHYQLERG-UHFFFAOYSA-N
XLogP5.19
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-methylhexanoyl)phenyl]methanesulfonamide
CID 114246123
5-amino-2-methyl-1-(4-propoxyphenyl)pentan-1-one
CID 116613497
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656
3-hydroxy-5-methoxy-N-[4-[4-(2-methylhexanoyl)phenyl]phenyl]benzamide
CID 143314341
4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one
CID 67913780
2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid
CID 67913779
3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one
CID 20670548
(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one
CID 150153619
4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid
CID 67843583
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one?
The IUPAC name of 1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one (CID 143314096) is 1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one.
What is the SMILES notation for 1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one?
The canonical SMILES for 1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one is CCCCONc1ccc(-c2ccc(C(=O)C(C)CCCCC(O)O)cc2)cc1.
What is the InChIKey of 1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one?
The InChIKey is RFKPTUWHYQLERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-3-4-17-29-25-22-15-13-20(14-16-22)19-9-11-21(12-10-19)24(28)18(2)7-5-6-8-23(26)27/h9-16,18,23,25-27H,3-8,17H2,1-2H3.
What are the key properties of 1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one?
1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one has a molecular weight of 399.53 g/mol, XLogP of 5.19, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(butoxyamino)phenyl]phenyl]-7,7-dihydroxy-2-methylheptan-1-one is sourced from PubChem (CID 143314096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).