1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one

C32H37NO3 — CID 156846255

IUPAC1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OCCCC)cc3)ccc1n2CC
InChIInChI=1S/C32H37NO3/c1-4-7-9-10-11-31(34)24-14-18-29-27(21-24)28-22-25(15-19-30(28)33(29)6-3)32(35)23-12-16-26(17-13-23)36-20-8-5-2/h12-19,21-22H,4-11,20H2,1-3H3
InChIKeyRTWCUVRYEVFXHY-UHFFFAOYSA-N
MW483.65 g/mol
LogP8.38
Rot. Bonds13

About 1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one

1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one (PubChem CID 156846255) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is 1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one.

Molecular Properties

Compound Name1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one
PubChem CID156846255
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OCCCC)cc3)ccc1n2CC
InChIInChI=1S/C32H37NO3/c1-4-7-9-10-11-31(34)24-14-18-29-27(21-24)28-22-25(15-19-30(28)33(29)6-3)32(35)23-12-16-26(17-13-23)36-20-8-5-2/h12-19,21-22H,4-11,20H2,1-3H3
InChIKeyRTWCUVRYEVFXHY-UHFFFAOYSA-N
XLogP8.38
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one
CID 166731440
ethyl [4-(9-ethyl-6-hexanoylcarbazole-3-carbonyl)phenyl] carbonate
CID 168727823
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
[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-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
2-(4-decanoylphenoxy)acetic acid
CID 606645

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one?
The IUPAC name of 1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one (CID 156846255) is 1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one.
What is the SMILES notation for 1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one?
The canonical SMILES for 1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one is CCCCCCC(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OCCCC)cc3)ccc1n2CC.
What is the InChIKey of 1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one?
The InChIKey is RTWCUVRYEVFXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO3/c1-4-7-9-10-11-31(34)24-14-18-29-27(21-24)28-22-25(15-19-30(28)33(29)6-3)32(35)23-12-16-26(17-13-23)36-20-8-5-2/h12-19,21-22H,4-11,20H2,1-3H3.
What are the key properties of 1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one?
1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one has a molecular weight of 483.65 g/mol, XLogP of 8.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one is sourced from PubChem (CID 156846255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).