methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate

C27H25NO5 — CID 170492824

IUPACmethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1O
InChIInChI=1S/C27H25NO5/c1-32-26(30)23-16-18(13-14-25(23)29)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/h2-6,8-14,16,24,29H,7,15,17H2,1H3,(H,28,31)
InChIKeyWOSCLLQBOCTPLK-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.12
Rot. Bonds7

About methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate

methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate (PubChem CID 170492824) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate
PubChem CID170492824
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Namemethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1O
InChIInChI=1S/C27H25NO5/c1-32-26(30)23-16-18(13-14-25(23)29)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/h2-6,8-14,16,24,29H,7,15,17H2,1H3,(H,28,31)
InChIKeyWOSCLLQBOCTPLK-UHFFFAOYSA-N
XLogP5.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-cyano-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170492335
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
CID 170492724
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-nitrobenzoic acid
CID 170493138
9H-fluoren-9-ylmethyl N-[4-(6-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170492002
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate (CID 170492824) is methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate is COC(=O)c1cc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1O.
What is the InChIKey of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate?
The InChIKey is WOSCLLQBOCTPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-32-26(30)23-16-18(13-14-25(23)29)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/h2-6,8-14,16,24,29H,7,15,17H2,1H3,(H,28,31).
What are the key properties of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate?
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate has a molecular weight of 443.50 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate is sourced from PubChem (CID 170492824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).