1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one

C28H29NO4 — CID 166731440

IUPAC1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one
SMILESCCCCCC(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OCO)cc3)ccc1n2CC
InChIInChI=1S/C28H29NO4/c1-3-5-6-7-27(31)20-10-14-25-23(16-20)24-17-21(11-15-26(24)29(25)4-2)28(32)19-8-12-22(13-9-19)33-18-30/h8-17,30H,3-7,18H2,1-2H3
InChIKeyQJPPHNKTIHRPDW-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.14
Rot. Bonds10

About 1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one

1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one (PubChem CID 166731440) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one.

Molecular Properties

Compound Name1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one
PubChem CID166731440
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one
SMILESCCCCCC(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OCO)cc3)ccc1n2CC
InChIInChI=1S/C28H29NO4/c1-3-5-6-7-27(31)20-10-14-25-23(16-20)24-17-21(11-15-26(24)29(25)4-2)28(32)19-8-12-22(13-9-19)33-18-30/h8-17,30H,3-7,18H2,1-2H3
InChIKeyQJPPHNKTIHRPDW-UHFFFAOYSA-N
XLogP6.14
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.14
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one
CID 156846255
ethyl [4-(9-ethyl-6-hexanoylcarbazole-3-carbonyl)phenyl] carbonate
CID 168727823
[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate
CID 168727814
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
2-(4-decanoylphenoxy)acetic acid
CID 606645
[2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium
CID 59664419

Frequently Asked Questions

What is the IUPAC name of 1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one?
The IUPAC name of 1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one (CID 166731440) is 1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one.
What is the SMILES notation for 1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one?
The canonical SMILES for 1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one is CCCCCC(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OCO)cc3)ccc1n2CC.
What is the InChIKey of 1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one?
The InChIKey is QJPPHNKTIHRPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-3-5-6-7-27(31)20-10-14-25-23(16-20)24-17-21(11-15-26(24)29(25)4-2)28(32)19-8-12-22(13-9-19)33-18-30/h8-17,30H,3-7,18H2,1-2H3.
What are the key properties of 1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one?
1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one has a molecular weight of 443.54 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one is sourced from PubChem (CID 166731440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).