2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde

C30H26ClNO4S — CID 154933870

IUPAC2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde
SMILESCOc1cc(Cl)c(Sc2ccccc2C=O)c(CNC(O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H26ClNO4S/c1-35-21-14-20(29(27(31)15-21)37-28-13-7-2-8-19(28)17-33)16-32-30(34)36-18-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26/h2-15,17,26,30,32,34H,16,18H2,1H3
InChIKeyWRAJKNZAGMFWSV-UHFFFAOYSA-N
MW532.06 g/mol
LogP6.51
Rot. Bonds10

About 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde

2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde (PubChem CID 154933870) has the molecular formula C30H26ClNO4S and a molecular weight of 532.06 g/mol. Its IUPAC name is 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde
PubChem CID154933870
Molecular FormulaC30H26ClNO4S
Molecular Weight532.06 g/mol
Exact Mass531.13
IUPAC Name2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde
SMILESCOc1cc(Cl)c(Sc2ccccc2C=O)c(CNC(O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H26ClNO4S/c1-35-21-14-20(29(27(31)15-21)37-28-13-7-2-8-19(28)17-33)16-32-30(34)36-18-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26/h2-15,17,26,30,32,34H,16,18H2,1H3
InChIKeyWRAJKNZAGMFWSV-UHFFFAOYSA-N
XLogP6.51
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.06
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate
CID 129079536
9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129098410
9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
CID 129078876
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129078963
9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129078947
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate
CID 139549291
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate
CID 145301734
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate
CID 129078988
9H-fluoren-9-ylmethyl N-[3-(2-chloro-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169469405
9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 145301749
1-(9H-fluoren-9-ylmethoxy)ethanol
CID 143514998
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
CID 129079038

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde?
The IUPAC name of 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde (CID 154933870) is 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde.
What is the SMILES notation for 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde?
The canonical SMILES for 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde is COc1cc(Cl)c(Sc2ccccc2C=O)c(CNC(O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde?
The InChIKey is WRAJKNZAGMFWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO4S/c1-35-21-14-20(29(27(31)15-21)37-28-13-7-2-8-19(28)17-33)16-32-30(34)36-18-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26/h2-15,17,26,30,32,34H,16,18H2,1H3.
What are the key properties of 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde?
2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde has a molecular weight of 532.06 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]-4-methoxyphenyl]sulfanylbenzaldehyde is sourced from PubChem (CID 154933870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).