(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid

C27H24FNO6 — CID 170835029

IUPAC(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1F
InChIInChI=1S/C27H24FNO6/c28-23-11-9-17(13-16(23)10-12-25(31)32)26(33)24(30)14-29-27(34)35-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-13,22,24,26,30,33H,14-15H2,(H,29,34)(H,31,32)/b12-10+
InChIKeyMXDGJMVMTBLWET-ZRDIBKRKSA-N
MW477.49 g/mol
LogP3.86
Rot. Bonds8

About (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid

(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 170835029) has the molecular formula C27H24FNO6 and a molecular weight of 477.49 g/mol. Its IUPAC name is (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID170835029
Molecular FormulaC27H24FNO6
Molecular Weight477.49 g/mol
Exact Mass477.16
IUPAC Name(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1F
InChIInChI=1S/C27H24FNO6/c28-23-11-9-17(13-16(23)10-12-25(31)32)26(33)24(30)14-29-27(34)35-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-13,22,24,26,30,33H,14-15H2,(H,29,34)(H,31,32)/b12-10+
InChIKeyMXDGJMVMTBLWET-ZRDIBKRKSA-N
XLogP3.86
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid
CID 170835124
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]acetic acid
CID 170834715
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propyl]carbamate
CID 170834000
9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833851
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-phenylphenyl)propyl]carbamate
CID 170834973
9H-fluoren-9-ylmethyl N-[3-(3-amino-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833963
9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833770
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833941
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-iodophenyl)propyl]carbamate
CID 170835442
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]carbamate
CID 170834917
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833767

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid (CID 170835029) is (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1F.
What is the InChIKey of (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is MXDGJMVMTBLWET-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H24FNO6/c28-23-11-9-17(13-16(23)10-12-25(31)32)26(33)24(30)14-29-27(34)35-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-13,22,24,26,30,33H,14-15H2,(H,29,34)(H,31,32)/b12-10+.
What are the key properties of (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 477.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 170835029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).