[4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone

C48H42N2O3 — CID 134388144

IUPAC[4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone
SMILESCOc1ccc(N(/C2=C/C/C=C(N(C3=CC=C(Oc4ccc(C(=O)c5ccc(C)cc5)cc4)C=CC3)c3ccccc3)\C=C/C2)c2ccccc2)cc1
InChIInChI=1S/C48H42N2O3/c1-36-22-24-37(25-23-36)48(51)38-26-31-47(32-27-38)53-46-21-11-20-43(30-35-46)49(39-12-5-3-6-13-39)41-16-9-18-42(19-10-17-41)50(40-14-7-4-8-15-40)44-28-33-45(52-2)34-29-44/h3-9,11-17,19,21-35H,10,18,20H2,1-2H3/b16-9-,41-17+,42-19+
InChIKeyAIIGSERFKDLMQM-FGHUFBPZSA-N
MW694.88 g/mol
LogP11.80
Rot. Bonds11

About [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone

[4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone (PubChem CID 134388144) has the molecular formula C48H42N2O3 and a molecular weight of 694.88 g/mol. Its IUPAC name is [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone
PubChem CID134388144
Molecular FormulaC48H42N2O3
Molecular Weight694.88 g/mol
Exact Mass694.32
IUPAC Name[4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone
SMILESCOc1ccc(N(/C2=C/C/C=C(N(C3=CC=C(Oc4ccc(C(=O)c5ccc(C)cc5)cc4)C=CC3)c3ccccc3)\C=C/C2)c2ccccc2)cc1
InChIInChI=1S/C48H42N2O3/c1-36-22-24-37(25-23-36)48(51)38-26-31-47(32-27-38)53-46-21-11-20-43(30-35-46)49(39-12-5-3-6-13-39)41-16-9-18-42(19-10-17-41)50(40-14-7-4-8-15-40)44-28-33-45(52-2)34-29-44/h3-9,11-17,19,21-35H,10,18,20H2,1-2H3/b16-9-,41-17+,42-19+
InChIKeyAIIGSERFKDLMQM-FGHUFBPZSA-N
XLogP11.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

[4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene
CID 143103720
(4-ethoxyphenyl)-[4-[4-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenoxy]phenyl]methanone
CID 71233054
(4-ethoxyphenyl)-[4-[4-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenoxy]phenyl]methanone;phosphane
CID 159786480
[4-[4-(N-[4-(N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]anilino)cyclohexa-1,5-dien-1-yl]oxyphenyl]-(4-methylphenyl)methanone
CID 91543714
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]phenyl]-(4-methylphenyl)methanone;N-(4-methoxyphenyl)-4-[4-(N-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]-N-phenylaniline;N-methyl-4-(4-methylphenyl)-N-phenylaniline;pentachloro-λ5-stibane;triphenylazanium;chloride
CID 158427813
(4-hydroxyphenyl)-[4-[4-[4-(N-(4-methoxyphenyl)-4-phenylanilino)phenyl]phenoxy]phenyl]methanone
CID 71009635
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
2-N-(4-methoxyphenyl)-6-N-methyl-4-N-(4-methylphenyl)-2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine
CID 59685810
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951

Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone (CID 134388144) is [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone is COc1ccc(N(/C2=C/C/C=C(N(C3=CC=C(Oc4ccc(C(=O)c5ccc(C)cc5)cc4)C=CC3)c3ccccc3)\C=C/C2)c2ccccc2)cc1.
What is the InChIKey of [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone?
The InChIKey is AIIGSERFKDLMQM-FGHUFBPZSA-N. The full InChI is InChI=1S/C48H42N2O3/c1-36-22-24-37(25-23-36)48(51)38-26-31-47(32-27-38)53-46-21-11-20-43(30-35-46)49(39-12-5-3-6-13-39)41-16-9-18-42(19-10-17-41)50(40-14-7-4-8-15-40)44-28-33-45(52-2)34-29-44/h3-9,11-17,19,21-35H,10,18,20H2,1-2H3/b16-9-,41-17+,42-19+.
What are the key properties of [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone?
[4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone has a molecular weight of 694.88 g/mol, XLogP of 11.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 134388144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).