4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid

C25H20ClNO4 — CID 169469792

IUPAC4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESO=C(NCC=Cc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20ClNO4/c26-23-12-11-17(24(28)29)14-16(23)6-5-13-27-25(30)31-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,14,22H,13,15H2,(H,27,30)(H,28,29)
InChIKeyBSHNOURPJYQDEE-UHFFFAOYSA-N
MW433.89 g/mol
LogP5.59
Rot. Bonds6

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

4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid (PubChem CID 169469792) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is 4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
PubChem CID169469792
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESO=C(NCC=Cc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20ClNO4/c26-23-12-11-17(24(28)29)14-16(23)6-5-13-27-25(30)31-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,14,22H,13,15H2,(H,27,30)(H,28,29)
InChIKeyBSHNOURPJYQDEE-UHFFFAOYSA-N
XLogP5.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3-hydroxybenzoic acid
CID 169469890
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-formylphenyl)prop-2-enyl]carbamate
CID 169469433
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid
CID 169470107
2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-4-carboxylic acid
CID 169469960
9H-fluoren-9-ylmethyl N-[3-(5-acetyl-2-methoxyphenyl)prop-2-enyl]carbamate
CID 169470090
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-fluoro-4-methylphenyl)prop-2-enyl]carbamate
CID 169469374
methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169470205
9H-fluoren-9-ylmethyl N-[3-(2-amino-3,5-dichlorophenyl)prop-2-enyl]carbamate
CID 169469598
9H-fluoren-9-ylmethyl N-[3-(3-amino-6-chloropyridazin-4-yl)prop-2-enyl]carbamate
CID 169469327
9H-fluoren-9-ylmethyl N-[3-(2-aminophenyl)prop-2-enyl]carbamate
CID 169469017
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid
CID 169470064

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid (CID 169469792) is 4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid is O=C(NCC=Cc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The InChIKey is BSHNOURPJYQDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4/c26-23-12-11-17(24(28)29)14-16(23)6-5-13-27-25(30)31-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,14,22H,13,15H2,(H,27,30)(H,28,29).
What are the key properties of 4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid has a molecular weight of 433.89 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169469792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).