[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate

C35H40N2O5 — CID 168727814

IUPAC[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(C(=O)c2ccc3c(c2)c2cc(C(=O)/C(CCCCC)=N/O)ccc2n3CC)cc1
InChIInChI=1S/C35H40N2O5/c1-4-7-9-11-13-33(38)42-27-18-14-24(15-19-27)34(39)25-16-20-31-28(22-25)29-23-26(17-21-32(29)37(31)6-3)35(40)30(36-41)12-10-8-5-2/h14-23,41H,4-13H2,1-3H3/b36-30+
InChIKeyVNVZECOQDBLAKE-FMIFUCRQSA-N
MW568.71 g/mol
LogP8.51
Rot. Bonds15

About [4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate

[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate (PubChem CID 168727814) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is [4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate.

Molecular Properties

Compound Name[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate
PubChem CID168727814
Molecular FormulaC35H40N2O5
Molecular Weight568.71 g/mol
Exact Mass568.29
IUPAC Name[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(C(=O)c2ccc3c(c2)c2cc(C(=O)/C(CCCCC)=N/O)ccc2n3CC)cc1
InChIInChI=1S/C35H40N2O5/c1-4-7-9-11-13-33(38)42-27-18-14-24(15-19-27)34(39)25-16-20-31-28(22-25)29-23-26(17-21-32(29)37(31)6-3)35(40)30(36-41)12-10-8-5-2/h14-23,41H,4-13H2,1-3H3/b36-30+
InChIKeyVNVZECOQDBLAKE-FMIFUCRQSA-N
XLogP8.51
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
CID 156846309
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
(2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one
CID 168727824
1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one
CID 166731440
methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate
CID 172974305
[4-[6-[(2E)-2-acetyloxyiminopropanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846404
[4-[9-ethyl-6-[(2E)-2-methoxyiminopropanoyl]carbazole-3-carbonyl]phenyl] acetate
CID 156846403
[4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate
CID 166731432
[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
CID 156846277
[(E)-[1-[9-ethyl-6-(2-hydroxy-2-methylpropanoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463660

Frequently Asked Questions

What is the IUPAC name of [4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate?
The IUPAC name of [4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate (CID 168727814) is [4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate.
What is the SMILES notation for [4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate?
The canonical SMILES for [4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate is CCCCCCC(=O)Oc1ccc(C(=O)c2ccc3c(c2)c2cc(C(=O)/C(CCCCC)=N/O)ccc2n3CC)cc1.
What is the InChIKey of [4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate?
The InChIKey is VNVZECOQDBLAKE-FMIFUCRQSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-4-7-9-11-13-33(38)42-27-18-14-24(15-19-27)34(39)25-16-20-31-28(22-25)29-23-26(17-21-32(29)37(31)6-3)35(40)30(36-41)12-10-8-5-2/h14-23,41H,4-13H2,1-3H3/b36-30+.
What are the key properties of [4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate?
[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate has a molecular weight of 568.71 g/mol, XLogP of 8.51, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate is sourced from PubChem (CID 168727814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).