7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine

C29H22ClNOS — CID 166788003

IUPAC7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine
SMILESC=C/C=C\C=C(/C)N(c1ccc2ccccc2c1)c1cccc2c1Sc1ccc(Cl)cc1O2
InChIInChI=1S/C29H22ClNOS/c1-3-4-5-9-20(2)31(24-16-14-21-10-6-7-11-22(21)18-24)25-12-8-13-26-29(25)33-28-17-15-23(30)19-27(28)32-26/h3-19H,1H2,2H3/b5-4-,20-9+
InChIKeyZPYKIBAIDLCDQA-ONTSAHLESA-N
MW468.02 g/mol
LogP9.53
Rot. Bonds5

About 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine

7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine (PubChem CID 166788003) has the molecular formula C29H22ClNOS and a molecular weight of 468.02 g/mol. Its IUPAC name is 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine.

Molecular Properties

Compound Name7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine
PubChem CID166788003
Molecular FormulaC29H22ClNOS
Molecular Weight468.02 g/mol
Exact Mass467.11
IUPAC Name7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine
SMILESC=C/C=C\C=C(/C)N(c1ccc2ccccc2c1)c1cccc2c1Sc1ccc(Cl)cc1O2
InChIInChI=1S/C29H22ClNOS/c1-3-4-5-9-20(2)31(24-16-14-21-10-6-7-11-22(21)18-24)25-12-8-13-26-29(25)33-28-17-15-23(30)19-27(28)32-26/h3-19H,1H2,2H3/b5-4-,20-9+
InChIKeyZPYKIBAIDLCDQA-ONTSAHLESA-N
XLogP9.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine 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

7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine
CID 158019859
4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline
CID 154980803
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 89229629
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,4-diphenylaniline
CID 88961504
3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine
CID 166867609
2-chloronaphthalene;naphthalene
CID 159169098
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline
CID 170206355
7-bromo-1-chlorophenoxathiine
CID 154971762
1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine
CID 129074764
N-[4-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]phenyl]phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 143685408
ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 145407631
N-methyl-N-[(2Z)-4-methylhepta-2,4,5-trien-2-yl]naphthalen-2-amine
CID 176922425

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine?
The IUPAC name of 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine (CID 166788003) is 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine.
What is the SMILES notation for 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine?
The canonical SMILES for 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine is C=C/C=C\C=C(/C)N(c1ccc2ccccc2c1)c1cccc2c1Sc1ccc(Cl)cc1O2.
What is the InChIKey of 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine?
The InChIKey is ZPYKIBAIDLCDQA-ONTSAHLESA-N. The full InChI is InChI=1S/C29H22ClNOS/c1-3-4-5-9-20(2)31(24-16-14-21-10-6-7-11-22(21)18-24)25-12-8-13-26-29(25)33-28-17-15-23(30)19-27(28)32-26/h3-19H,1H2,2H3/b5-4-,20-9+.
What are the key properties of 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine?
7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine has a molecular weight of 468.02 g/mol, XLogP of 9.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine is sourced from PubChem (CID 166788003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).