[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine

C31H27ClN2O2 — CID 58913616

IUPAC[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine
SMILESNCc1ccc(C2=CCN=C2c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)cc1
InChIInChI=1S/C31H27ClN2O2/c32-28-17-27(31-26(15-16-34-31)25-13-11-22(19-33)12-14-25)29(35-20-23-7-3-1-4-8-23)18-30(28)36-21-24-9-5-2-6-10-24/h1-15,17-18H,16,19-21,33H2
InChIKeyJYBRZQZLFFHYHA-UHFFFAOYSA-N
MW495.02 g/mol
LogP6.84
Rot. Bonds9

About [4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine

[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine (PubChem CID 58913616) has the molecular formula C31H27ClN2O2 and a molecular weight of 495.02 g/mol. Its IUPAC name is [4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine
PubChem CID58913616
Molecular FormulaC31H27ClN2O2
Molecular Weight495.02 g/mol
Exact Mass494.18
IUPAC Name[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine
SMILESNCc1ccc(C2=CCN=C2c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)cc1
InChIInChI=1S/C31H27ClN2O2/c32-28-17-27(31-26(15-16-34-31)25-13-11-22(19-33)12-14-25)29(35-20-23-7-3-1-4-8-23)18-30(28)36-21-24-9-5-2-6-10-24/h1-15,17-18H,16,19-21,33H2
InChIKeyJYBRZQZLFFHYHA-UHFFFAOYSA-N
XLogP6.84
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,5-dichlorophenyl)-3-phenylmethoxyphenyl]methanamine
CID 176508500
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 107656486
[4-[(2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 22688669
2-(3-chloro-4-phenylmethoxyphenyl)aniline
CID 145161607
3-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-amine
CID 123307499
[4-(3-chloro-5-fluorophenyl)-3-phenylmethoxyphenyl]methanamine;hydrochloride
CID 176508497
4-amino-5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 123255919
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid
CID 142773781
[3-(2-chloro-5-fluorophenyl)-4-phenylmethoxyphenyl]methanamine
CID 172653869
(4-chloro-3-phenylmethoxyphenyl)methanol
CID 66724752
ethanamine;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174428998
(3-iodo-4-phenylmethoxyphenyl)methanamine
CID 169488711

Frequently Asked Questions

What is the IUPAC name of [4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine?
The IUPAC name of [4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine (CID 58913616) is [4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine?
The canonical SMILES for [4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine is NCc1ccc(C2=CCN=C2c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)cc1.
What is the InChIKey of [4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine?
The InChIKey is JYBRZQZLFFHYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O2/c32-28-17-27(31-26(15-16-34-31)25-13-11-22(19-33)12-14-25)29(35-20-23-7-3-1-4-8-23)18-30(28)36-21-24-9-5-2-6-10-24/h1-15,17-18H,16,19-21,33H2.
What are the key properties of [4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine?
[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine has a molecular weight of 495.02 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-2H-pyrrol-4-yl]phenyl]methanamine is sourced from PubChem (CID 58913616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).