9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate

C27H23NO5 — CID 170461343

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C=O)c1O
InChIInChI=1S/C27H23NO5/c1-32-25-14-13-18(23(16-29)26(25)30)8-6-7-15-28-27(31)33-17-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2-5,9-14,16,24,30H,7,15,17H2,1H3,(H,28,31)
InChIKeyWVXNZYJRTCTGGM-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.49
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate (PubChem CID 170461343) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
PubChem CID170461343
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C=O)c1O
InChIInChI=1S/C27H23NO5/c1-32-25-14-13-18(23(16-29)26(25)30)8-6-7-15-28-27(31)33-17-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2-5,9-14,16,24,30H,7,15,17H2,1H3,(H,28,31)
InChIKeyWVXNZYJRTCTGGM-UHFFFAOYSA-N
XLogP4.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170461022
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461003
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid
CID 170461339
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(4-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461436
9H-fluoren-9-ylmethyl N-[4-(4-formyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461437
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170461292

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate (CID 170461343) is 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate is COc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C=O)c1O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate?
The InChIKey is WVXNZYJRTCTGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-32-25-14-13-18(23(16-29)26(25)30)8-6-7-15-28-27(31)33-17-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2-5,9-14,16,24,30H,7,15,17H2,1H3,(H,28,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate has a molecular weight of 441.48 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).