methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate

C26H24N2O4 — CID 169470205

IUPACmethyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(N)c(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H24N2O4/c1-31-25(29)18-12-13-24(27)17(15-18)7-6-14-28-26(30)32-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-13,15,23H,14,16,27H2,1H3,(H,28,30)
InChIKeyWHOVYZIWEQHQBL-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.61
Rot. Bonds6

About methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate

methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate (PubChem CID 169470205) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate
PubChem CID169470205
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Namemethyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(N)c(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H24N2O4/c1-31-25(29)18-12-13-24(27)17(15-18)7-6-14-28-26(30)32-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-13,15,23H,14,16,27H2,1H3,(H,28,30)
InChIKeyWHOVYZIWEQHQBL-UHFFFAOYSA-N
XLogP4.61
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(2-aminophenyl)prop-2-enyl]carbamate
CID 169469017
9H-fluoren-9-ylmethyl N-[3-(4,5-diamino-2-methylphenyl)prop-2-enyl]carbamate
CID 169469501
9H-fluoren-9-ylmethyl N-[3-(5-acetyl-2-methoxyphenyl)prop-2-enyl]carbamate
CID 169470090
methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate
CID 169469992
4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169469792
9H-fluoren-9-ylmethyl N-[3-(4-amino-2,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469609
9H-fluoren-9-ylmethyl N-[3-(2,4,5-trimethylphenyl)prop-2-enyl]carbamate
CID 169469367
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684
9H-fluoren-9-ylmethyl N-[3-(3-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate
CID 169469567
9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)prop-2-enyl]carbamate
CID 169469496
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3-hydroxybenzoic acid
CID 169469890
9H-fluoren-9-ylmethyl N-[3-(4-hydroxy-2-methylphenyl)prop-2-enyl]carbamate
CID 169469151

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate (CID 169470205) is methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(N)c(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate?
The InChIKey is WHOVYZIWEQHQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-31-25(29)18-12-13-24(27)17(15-18)7-6-14-28-26(30)32-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-13,15,23H,14,16,27H2,1H3,(H,28,30).
What are the key properties of methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate?
methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate has a molecular weight of 428.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 169470205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).