[4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol

C42H40N2O3 — CID 59392122

IUPAC[4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(CO)cc4)c4ccc(CO)c(C)c4)cc3)cc2)c2ccc(CO)c(C)c2)cc1
InChIInChI=1S/C42H40N2O3/c1-29-4-14-37(15-5-29)43(41-22-12-35(27-46)30(2)24-41)39-18-8-33(9-19-39)34-10-20-40(21-11-34)44(38-16-6-32(26-45)7-17-38)42-23-13-36(28-47)31(3)25-42/h4-25,45-47H,26-28H2,1-3H3
InChIKeyKHMFGXPGUMFQAZ-UHFFFAOYSA-N
MW620.79 g/mol
LogP9.70
Rot. Bonds10

About [4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol

[4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol (PubChem CID 59392122) has the molecular formula C42H40N2O3 and a molecular weight of 620.79 g/mol. Its IUPAC name is [4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol.

Molecular Properties

Compound Name[4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol
PubChem CID59392122
Molecular FormulaC42H40N2O3
Molecular Weight620.79 g/mol
Exact Mass620.30
IUPAC Name[4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(CO)cc4)c4ccc(CO)c(C)c4)cc3)cc2)c2ccc(CO)c(C)c2)cc1
InChIInChI=1S/C42H40N2O3/c1-29-4-14-37(15-5-29)43(41-22-12-35(27-46)30(2)24-41)39-18-8-33(9-19-39)34-10-20-40(21-11-34)44(38-16-6-32(26-45)7-17-38)42-23-13-36(28-47)31(3)25-42/h4-25,45-47H,26-28H2,1-3H3
InChIKeyKHMFGXPGUMFQAZ-UHFFFAOYSA-N
XLogP9.70
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol?
The IUPAC name of [4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol (CID 59392122) is [4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol.
What is the SMILES notation for [4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol?
The canonical SMILES for [4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol is Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(CO)cc4)c4ccc(CO)c(C)c4)cc3)cc2)c2ccc(CO)c(C)c2)cc1.
What is the InChIKey of [4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol?
The InChIKey is KHMFGXPGUMFQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O3/c1-29-4-14-37(15-5-29)43(41-22-12-35(27-46)30(2)24-41)39-18-8-33(9-19-39)34-10-20-40(21-11-34)44(38-16-6-32(26-45)7-17-38)42-23-13-36(28-47)31(3)25-42/h4-25,45-47H,26-28H2,1-3H3.
What are the key properties of [4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol?
[4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol has a molecular weight of 620.79 g/mol, XLogP of 9.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol is sourced from PubChem (CID 59392122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).