4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid

C25H23ClN2O5 — CID 168638822

IUPAC4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1cc(C(=O)O)ccc1NCC(O)CCl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23ClN2O5/c26-12-16(29)13-27-22-10-9-15(24(30)31)11-23(22)28-25(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,16,21,27,29H,12-14H2,(H,28,32)(H,30,31)
InChIKeyQNFNAPBGYCLDIV-UHFFFAOYSA-N
MW466.92 g/mol
LogP4.76
Rot. Bonds8

About 4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid

4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid (PubChem CID 168638822) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
PubChem CID168638822
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1cc(C(=O)O)ccc1NCC(O)CCl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23ClN2O5/c26-12-16(29)13-27-22-10-9-15(24(30)31)11-23(22)28-25(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,16,21,27,29H,12-14H2,(H,28,32)(H,30,31)
InChIKeyQNFNAPBGYCLDIV-UHFFFAOYSA-N
XLogP4.76
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-3-methoxybenzoic acid
CID 170834777
4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid
CID 165484954
5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid
CID 87330347
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 174634562
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid
CID 165468837
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid (CID 168638822) is 4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid is O=C(Nc1cc(C(=O)O)ccc1NCC(O)CCl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The InChIKey is QNFNAPBGYCLDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c26-12-16(29)13-27-22-10-9-15(24(30)31)11-23(22)28-25(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,16,21,27,29H,12-14H2,(H,28,32)(H,30,31).
What are the key properties of 4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid has a molecular weight of 466.92 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 168638822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).