benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate

C25H23NO4 — CID 171856946

IUPACbenzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate
SMILESO=C(NCC(O)C(O)c1cc2ccccc2c2ccccc12)OCc1ccccc1
InChIInChI=1S/C25H23NO4/c27-23(15-26-25(29)30-16-17-8-2-1-3-9-17)24(28)22-14-18-10-4-5-11-19(18)20-12-6-7-13-21(20)22/h1-14,23-24,27-28H,15-16H2,(H,26,29)
InChIKeyGGXNPKIYGXICQY-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.31
Rot. Bonds6

About benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate

benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate (PubChem CID 171856946) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate
PubChem CID171856946
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namebenzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate
SMILESO=C(NCC(O)C(O)c1cc2ccccc2c2ccccc12)OCc1ccccc1
InChIInChI=1S/C25H23NO4/c27-23(15-26-25(29)30-16-17-8-2-1-3-9-17)24(28)22-14-18-10-4-5-11-19(18)20-12-6-7-13-21(20)22/h1-14,23-24,27-28H,15-16H2,(H,26,29)
InChIKeyGGXNPKIYGXICQY-UHFFFAOYSA-N
XLogP4.31
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856679
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
benzyl N-[3-(1-benzofuran-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171856074
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457
benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate
CID 171857330
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate?
The IUPAC name of benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate (CID 171856946) is benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate.
What is the SMILES notation for benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate?
The canonical SMILES for benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate is O=C(NCC(O)C(O)c1cc2ccccc2c2ccccc12)OCc1ccccc1.
What is the InChIKey of benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate?
The InChIKey is GGXNPKIYGXICQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c27-23(15-26-25(29)30-16-17-8-2-1-3-9-17)24(28)22-14-18-10-4-5-11-19(18)20-12-6-7-13-21(20)22/h1-14,23-24,27-28H,15-16H2,(H,26,29).
What are the key properties of benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate?
benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate has a molecular weight of 401.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate is sourced from PubChem (CID 171856946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).