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

C28H27NO7 — CID 170835124

IUPAC(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1/C=C/C(=O)O
InChIInChI=1S/C28H27NO7/c1-35-25-12-10-18(14-17(25)11-13-26(31)32)27(33)24(30)15-29-28(34)36-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-14,23-24,27,30,33H,15-16H2,1H3,(H,29,34)(H,31,32)/b13-11+
InChIKeyRGRXMNKGUGQXHZ-ACCUITESSA-N
MW489.52 g/mol
LogP3.73
Rot. Bonds9

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

(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 170835124) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid
PubChem CID170835124
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1/C=C/C(=O)O
InChIInChI=1S/C28H27NO7/c1-35-25-12-10-18(14-17(25)11-13-26(31)32)27(33)24(30)15-29-28(34)36-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-14,23-24,27,30,33H,15-16H2,1H3,(H,29,34)(H,31,32)/b13-11+
InChIKeyRGRXMNKGUGQXHZ-ACCUITESSA-N
XLogP3.73
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-fluorophenyl]prop-2-enoic acid
CID 170835029
9H-fluoren-9-ylmethyl N-[3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-2,3-dihydroxypropyl]carbamate
CID 170835379
9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833851
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-3-methoxybenzoic acid
CID 170834777
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methoxyquinolin-6-yl)propyl]carbamate
CID 170835007
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-phenylphenyl)propyl]carbamate
CID 170834973
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid
CID 170835112
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834495
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833941
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid (CID 170835124) is (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid is COc1ccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is RGRXMNKGUGQXHZ-ACCUITESSA-N. The full InChI is InChI=1S/C28H27NO7/c1-35-25-12-10-18(14-17(25)11-13-26(31)32)27(33)24(30)15-29-28(34)36-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-14,23-24,27,30,33H,15-16H2,1H3,(H,29,34)(H,31,32)/b13-11+.
What are the key properties of (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 489.52 g/mol, XLogP of 3.73, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 170835124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).