N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C26H32ClNO2 — CID 85435595

IUPACN-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C26H32ClNO2/c1-18(11-13-22-20(3)10-7-15-26(22,4)5)8-6-9-19(2)16-25(30)28-21-12-14-24(29)23(27)17-21/h6,8-9,11-14,16-17,29H,7,10,15H2,1-5H3,(H,28,30)
InChIKeyVZDPAYQFJHNFDN-UHFFFAOYSA-N
MW426.00 g/mol
LogP7.52
Rot. Bonds6

About N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 85435595) has the molecular formula C26H32ClNO2 and a molecular weight of 426.00 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID85435595
Molecular FormulaC26H32ClNO2
Molecular Weight426.00 g/mol
Exact Mass425.21
IUPAC NameN-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C26H32ClNO2/c1-18(11-13-22-20(3)10-7-15-26(22,4)5)8-6-9-19(2)16-25(30)28-21-12-14-24(29)23(27)17-21/h6,8-9,11-14,16-17,29H,7,10,15H2,1-5H3,(H,28,30)
InChIKeyVZDPAYQFJHNFDN-UHFFFAOYSA-N
XLogP7.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,8E)-N-(4-aminophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434925
(2E,4E,6E,8E)-N-(1,3-benzodioxol-5-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 56662985
N'-(4-chlorophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenehydrazide
CID 173046456
3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 75059749
ethyl 4-[[(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate
CID 124519039
N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 91515887
[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate
CID 87659509
sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate
CID 142657707
[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate
CID 91275637
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(2E,4E,6E,8E)-3,7-dimethyl-N-[4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 10391981

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 85435595) is N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is VZDPAYQFJHNFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO2/c1-18(11-13-22-20(3)10-7-15-26(22,4)5)8-6-9-19(2)16-25(30)28-21-12-14-24(29)23(27)17-21/h6,8-9,11-14,16-17,29H,7,10,15H2,1-5H3,(H,28,30).
What are the key properties of N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 426.00 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 85435595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).