2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol

C29H35NO3 — CID 15337773

IUPAC2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(COCc1cccc(CN(C)c3ccccc3)c1)O2
InChIInChI=1S/C29H35NO3/c1-20-21(2)28-26(22(3)27(20)31)14-15-29(4,33-28)19-32-18-24-11-9-10-23(16-24)17-30(5)25-12-7-6-8-13-25/h6-13,16,31H,14-15,17-19H2,1-5H3
InChIKeyZDKMFTIMJMSCCI-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.25
Rot. Bonds7

About 2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol

2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol (PubChem CID 15337773) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol
PubChem CID15337773
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(COCc1cccc(CN(C)c3ccccc3)c1)O2
InChIInChI=1S/C29H35NO3/c1-20-21(2)28-26(22(3)27(20)31)14-15-29(4,33-28)19-32-18-24-11-9-10-23(16-24)17-30(5)25-12-7-6-8-13-25/h6-13,16,31H,14-15,17-19H2,1-5H3
InChIKeyZDKMFTIMJMSCCI-UHFFFAOYSA-N
XLogP6.25
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol?
The IUPAC name of 2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol (CID 15337773) is 2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)(COCc1cccc(CN(C)c3ccccc3)c1)O2.
What is the InChIKey of 2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol?
The InChIKey is ZDKMFTIMJMSCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-20-21(2)28-26(22(3)27(20)31)14-15-29(4,33-28)19-32-18-24-11-9-10-23(16-24)17-30(5)25-12-7-6-8-13-25/h6-13,16,31H,14-15,17-19H2,1-5H3.
What are the key properties of 2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol?
2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol has a molecular weight of 445.60 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 15337773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).