ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone

C35H49NO2 — CID 142024004

IUPACethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone
SMILESC=c1cccc/c1=C/C=C(\C)N(C)Cc1cccc(OCc2cccc(C)c2C(C)=O)c1.CC.CC.CC
InChIInChI=1S/C29H31NO2.3C2H6/c1-21-10-6-7-13-26(21)17-16-23(3)30(5)19-25-12-9-15-28(18-25)32-20-27-14-8-11-22(2)29(27)24(4)31;3*1-2/h6-18H,1,19-20H2,2-5H3;3*1-2H3/b23-16+,26-17-;;;
InChIKeyMCGKVGQZGSZGDU-LZVGYGAYSA-N
MW515.78 g/mol
LogP8.08
Rot. Bonds8

About ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone

ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone (PubChem CID 142024004) has the molecular formula C35H49NO2 and a molecular weight of 515.78 g/mol. Its IUPAC name is ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone.

Molecular Properties

Compound Nameethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone
PubChem CID142024004
Molecular FormulaC35H49NO2
Molecular Weight515.78 g/mol
Exact Mass515.38
IUPAC Nameethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone
SMILESC=c1cccc/c1=C/C=C(\C)N(C)Cc1cccc(OCc2cccc(C)c2C(C)=O)c1.CC.CC.CC
InChIInChI=1S/C29H31NO2.3C2H6/c1-21-10-6-7-13-26(21)17-16-23(3)30(5)19-25-12-9-15-28(18-25)32-20-27-14-8-11-22(2)29(27)24(4)31;3*1-2/h6-18H,1,19-20H2,2-5H3;3*1-2H3/b23-16+,26-17-;;;
InChIKeyMCGKVGQZGSZGDU-LZVGYGAYSA-N
XLogP8.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 142024512
2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
CID 22241263
2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425
(2Z,4Z)-2-methyl-3-[[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenoxy]methyl]hexa-2,4-dienoic acid
CID 142023980
methyl 2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoate
CID 22241445
methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate
CID 22241253
1-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 765227
ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene
CID 142024340
2-methyl-6-[[3-[(4-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 22241403
2-[(3-hydroxyphenoxy)methyl]-6-methylbenzoate
CID 22241290
2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid
CID 22241388
N-[[3-[(2,3-dimethylphenyl)methoxy]phenyl]methyl]-N-methylquinolin-2-amine
CID 141030045

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone?
The IUPAC name of ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone (CID 142024004) is ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone.
What is the SMILES notation for ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone?
The canonical SMILES for ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone is C=c1cccc/c1=C/C=C(\C)N(C)Cc1cccc(OCc2cccc(C)c2C(C)=O)c1.CC.CC.CC.
What is the InChIKey of ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone?
The InChIKey is MCGKVGQZGSZGDU-LZVGYGAYSA-N. The full InChI is InChI=1S/C29H31NO2.3C2H6/c1-21-10-6-7-13-26(21)17-16-23(3)30(5)19-25-12-9-15-28(18-25)32-20-27-14-8-11-22(2)29(27)24(4)31;3*1-2/h6-18H,1,19-20H2,2-5H3;3*1-2H3/b23-16+,26-17-;;;.
What are the key properties of ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone?
ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone has a molecular weight of 515.78 g/mol, XLogP of 8.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-methyl-6-[[3-[[methyl-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]amino]methyl]phenoxy]methyl]phenyl]ethanone is sourced from PubChem (CID 142024004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).