N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide

C18H25ClINO — CID 129060204

IUPACN-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide
SMILESC=C(Cl)/C=C(\C=C/C)CCNC(=O)C1CC(I)=CCC(C)C1
InChIInChI=1S/C18H25ClINO/c1-4-5-15(11-14(3)19)8-9-21-18(22)16-10-13(2)6-7-17(20)12-16/h4-5,7,11,13,16H,3,6,8-10,12H2,1-2H3,(H,21,22)/b5-4-,15-11+
InChIKeyDFXZQJBQWLCIAL-OEVIDSPFSA-N
MW433.76 g/mol
LogP5.50
Rot. Bonds6

About N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide

N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide (PubChem CID 129060204) has the molecular formula C18H25ClINO and a molecular weight of 433.76 g/mol. Its IUPAC name is N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide
PubChem CID129060204
Molecular FormulaC18H25ClINO
Molecular Weight433.76 g/mol
Exact Mass433.07
IUPAC NameN-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide
SMILESC=C(Cl)/C=C(\C=C/C)CCNC(=O)C1CC(I)=CCC(C)C1
InChIInChI=1S/C18H25ClINO/c1-4-5-15(11-14(3)19)8-9-21-18(22)16-10-13(2)6-7-17(20)12-16/h4-5,7,11,13,16H,3,6,8-10,12H2,1-2H3,(H,21,22)/b5-4-,15-11+
InChIKeyDFXZQJBQWLCIAL-OEVIDSPFSA-N
XLogP5.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.76
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,5R)-N-[(2R,4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]-5,6,7-trifluoro-7-iodo-2-methylhept-6-enamide
CID 146239602
(6Z,8E)-3-methyl-N-(2-methylpropyl)deca-6,8-dienamide
CID 58249815
N-(2,3-dimethylhexyl)-2-(2-methylcyclohepta-1,6-dien-1-yl)acetamide
CID 123419411
2-ethyl-N-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethyl]octanamide
CID 123631703
3-ethyl-4-ethylidene-N-heptylhept-5-enamide
CID 123884689
(5E,7Z)-6-(iodomethyl)-N-methyl-4-propan-2-ylnona-5,7-dienamide
CID 134471868
4,4-dimethyl-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]hexanamide
CID 139506615
N-[(2Z,4Z)-3,6-dimethylocta-2,4-dienyl]cyclopentanecarboxamide
CID 142089127
ethane;6-[(2E)-penta-2,4-dien-2-yl]azepan-2-one
CID 142952690
6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one
CID 143085532
6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one;propane
CID 143085566
ethane;5-[(3Z,5Z)-hepta-1,3,5-trien-4-yl]azepan-2-one
CID 143173440

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide?
The IUPAC name of N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide (CID 129060204) is N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide.
What is the SMILES notation for N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide?
The canonical SMILES for N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide is C=C(Cl)/C=C(\C=C/C)CCNC(=O)C1CC(I)=CCC(C)C1.
What is the InChIKey of N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide?
The InChIKey is DFXZQJBQWLCIAL-OEVIDSPFSA-N. The full InChI is InChI=1S/C18H25ClINO/c1-4-5-15(11-14(3)19)8-9-21-18(22)16-10-13(2)6-7-17(20)12-16/h4-5,7,11,13,16H,3,6,8-10,12H2,1-2H3,(H,21,22)/b5-4-,15-11+.
What are the key properties of N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide?
N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide has a molecular weight of 433.76 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-chloro-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-3-iodo-6-methylcyclohept-3-ene-1-carboxamide is sourced from PubChem (CID 129060204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).