4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid

C26H23NO4 — CID 169469831

IUPAC4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid
SMILESCc1cc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)O
InChIInChI=1S/C26H23NO4/c1-17-15-18(12-13-19(17)25(28)29)7-6-14-27-26(30)31-16-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-13,15,24H,14,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyWJKKTNYCWMSXAX-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.25
Rot. Bonds6

About 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid

4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid (PubChem CID 169469831) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid
PubChem CID169469831
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid
SMILESCc1cc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)O
InChIInChI=1S/C26H23NO4/c1-17-15-18(12-13-19(17)25(28)29)7-6-14-27-26(30)31-16-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-13,15,24H,14,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyWJKKTNYCWMSXAX-UHFFFAOYSA-N
XLogP5.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(3-amino-4-methylphenyl)prop-2-enyl]carbamate
CID 169469269
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 169470470
9H-fluoren-9-ylmethyl N-[3-(4-acetyl-3-chlorophenyl)prop-2-enyl]carbamate
CID 169469856
9H-fluoren-9-ylmethyl N-[3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169469871
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)prop-2-enyl]carbamate
CID 169469851
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid
CID 169470442
2-amino-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylic acid
CID 169469902
9H-fluoren-9-ylmethyl N-[3-(2-methyl-4-pyridinyl)prop-2-enyl]carbamate
CID 169469022
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469128
9H-fluoren-9-ylmethyl N-[3-(2,4,5-trimethylphenyl)prop-2-enyl]carbamate
CID 169469367
9H-fluoren-9-ylmethyl N-[3-(3-formyl-5-methylphenyl)prop-2-enyl]carbamate
CID 169469467
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]phenyl]-2-methylpropanoic acid
CID 169470392

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid (CID 169469831) is 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid is Cc1cc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)O.
What is the InChIKey of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid?
The InChIKey is WJKKTNYCWMSXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-17-15-18(12-13-19(17)25(28)29)7-6-14-27-26(30)31-16-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-13,15,24H,14,16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid?
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid has a molecular weight of 413.47 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid is sourced from PubChem (CID 169469831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).