methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate

C25H21ClN2O4 — CID 169470192

IUPACmethyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl
InChIInChI=1S/C25H21ClN2O4/c1-31-24(29)21-13-16(14-28-23(21)26)7-6-12-27-25(30)32-15-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-11,13-14,22H,12,15H2,1H3,(H,27,30)
InChIKeyHMYOJZHUMJNUIU-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.07
Rot. Bonds6

About methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate

methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate (PubChem CID 169470192) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate
PubChem CID169470192
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Namemethyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl
InChIInChI=1S/C25H21ClN2O4/c1-31-24(29)21-13-16(14-28-23(21)26)7-6-12-27-25(30)32-15-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-11,13-14,22H,12,15H2,1H3,(H,27,30)
InChIKeyHMYOJZHUMJNUIU-UHFFFAOYSA-N
XLogP5.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)prop-2-enyl]carbamate
CID 169469851
2-amino-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylic acid
CID 169469902
9H-fluoren-9-ylmethyl N-[3-(2,5-dichloro-3-pyridinyl)prop-2-enyl]carbamate
CID 169469280
9H-fluoren-9-ylmethyl N-[3-(4-acetyl-3-chlorophenyl)prop-2-enyl]carbamate
CID 169469856
methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate
CID 169469992
9H-fluoren-9-ylmethyl N-[3-(5-formyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169469299
2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-4-carboxylic acid
CID 169469960
9H-fluoren-9-ylmethyl N-[3-(2-methyl-4-pyridinyl)prop-2-enyl]carbamate
CID 169469022
methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170461389
9H-fluoren-9-ylmethyl N-[3-(2-chloro-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169469405
9H-fluoren-9-ylmethyl N-[3-(6-ethoxy-3-pyridinyl)prop-2-enyl]carbamate
CID 169469649
9H-fluoren-9-ylmethyl N-[3-(2,4-dichloro-3-pyridinyl)prop-2-enyl]carbamate
CID 169469283

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate (CID 169470192) is methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate is COC(=O)c1cc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl.
What is the InChIKey of methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate?
The InChIKey is HMYOJZHUMJNUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-31-24(29)21-13-16(14-28-23(21)26)7-6-12-27-25(30)32-15-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-11,13-14,22H,12,15H2,1H3,(H,27,30).
What are the key properties of methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate?
methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate has a molecular weight of 448.91 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate is sourced from PubChem (CID 169470192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).