N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline

C31H27NO — CID 142301780

IUPACN-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline
SMILESC=COc1c(C(=C)/C=C\C)cccc1-c1ccc(Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H27NO/c1-4-10-23(3)29-13-9-14-30(31(29)33-5-2)26-17-21-28(22-18-26)32-27-19-15-25(16-20-27)24-11-7-6-8-12-24/h4-22,32H,2-3H2,1H3/b10-4-
InChIKeyNGWGWOSUGXNPFR-WMZJFQQLSA-N
MW429.56 g/mol
LogP8.88
Rot. Bonds8

About N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline

N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline (PubChem CID 142301780) has the molecular formula C31H27NO and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline
PubChem CID142301780
Molecular FormulaC31H27NO
Molecular Weight429.56 g/mol
Exact Mass429.21
IUPAC NameN-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline
SMILESC=COc1c(C(=C)/C=C\C)cccc1-c1ccc(Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H27NO/c1-4-10-23(3)29-13-9-14-30(31(29)33-5-2)26-17-21-28(22-18-26)32-27-19-15-25(16-20-27)24-11-7-6-8-12-24/h4-22,32H,2-3H2,1H3/b10-4-
InChIKeyNGWGWOSUGXNPFR-WMZJFQQLSA-N
XLogP8.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(3Z)-penta-1,3-dien-2-yl]-4-phenylaniline
CID 144591931
N-(4-hexa-2,4-dien-3-ylphenyl)-4-(3-phenylphenyl)aniline
CID 123475710
1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-(4-methylphenyl)naphthalene
CID 143516756
2-penta-1,3-dien-2-ylphenol
CID 123148511
2-[2-(4-naphthalen-1-ylanilino)phenyl]-N-(4-phenylphenyl)aniline
CID 139322198
ethene;N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylaniline
CID 145067455
N-[4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]phenyl]-4-phenylaniline
CID 156827248
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-phenylnaphthalene
CID 174100337
N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376
2-phenyl-N-[4-[4-(4-phenylanilino)phenyl]phenyl]aniline
CID 118616888
2-(4-phenylphenyl)-N-[4-[4-[2-(4-phenylphenyl)anilino]phenyl]phenyl]aniline
CID 69449342
1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine
CID 139705769

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline?
The IUPAC name of N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline (CID 142301780) is N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline is C=COc1c(C(=C)/C=C\C)cccc1-c1ccc(Nc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline?
The InChIKey is NGWGWOSUGXNPFR-WMZJFQQLSA-N. The full InChI is InChI=1S/C31H27NO/c1-4-10-23(3)29-13-9-14-30(31(29)33-5-2)26-17-21-28(22-18-26)32-27-19-15-25(16-20-27)24-11-7-6-8-12-24/h4-22,32H,2-3H2,1H3/b10-4-.
What are the key properties of N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline?
N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline has a molecular weight of 429.56 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-ethenoxy-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]phenyl]-4-phenylaniline is sourced from PubChem (CID 142301780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).