1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene

C25H21ClO3 — CID 15364465

IUPAC1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene
SMILESCOc1ccc2c(ccc3c(Cl)c(/C=C/c4cccc(OC)c4OC)ccc32)c1
InChIInChI=1S/C25H21ClO3/c1-27-19-11-14-20-18(15-19)10-13-22-21(20)12-9-16(24(22)26)7-8-17-5-4-6-23(28-2)25(17)29-3/h4-15H,1-3H3/b8-7+
InChIKeyLRXLRIHMARUNBL-BQYQJAHWSA-N
MW404.89 g/mol
LogP6.84
Rot. Bonds5

About 1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene

1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene (PubChem CID 15364465) has the molecular formula C25H21ClO3 and a molecular weight of 404.89 g/mol. Its IUPAC name is 1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene.

Molecular Properties

Compound Name1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene
PubChem CID15364465
Molecular FormulaC25H21ClO3
Molecular Weight404.89 g/mol
Exact Mass404.12
IUPAC Name1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene
SMILESCOc1ccc2c(ccc3c(Cl)c(/C=C/c4cccc(OC)c4OC)ccc32)c1
InChIInChI=1S/C25H21ClO3/c1-27-19-11-14-20-18(15-19)10-13-22-21(20)12-9-16(24(22)26)7-8-17-5-4-6-23(28-2)25(17)29-3/h4-15H,1-3H3/b8-7+
InChIKeyLRXLRIHMARUNBL-BQYQJAHWSA-N
XLogP6.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-ethenyl-6-methoxynaphthalene
CID 59799867
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
1-[(E)-2-(4-chlorophenyl)ethenyl]-2,3-dimethoxybenzene
CID 138660638
2,3-dimethoxybenzaldehyde;2,5-dimethoxybenzaldehyde
CID 161122515
1-[(Z)-2-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-2,4-dimethoxybenzene
CID 171376648
1-tert-butyl-4-methoxybenzene;1,6-dimethoxynaphthalene;2,7-dimethoxynaphthalene;ethane;1-methoxynaphthalene;bis(2-methoxynaphthalene);1-methoxy-2,3,4,5,6-pentamethylbenzene
CID 157147804
1-[(E)-2-(2-bromo-3-methoxyphenyl)ethenyl]-2,4-dimethoxybenzene
CID 59502056
(6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7927821
1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
CID 78694145
(E)-3-(2,3-dimethoxyphenyl)prop-2-en-1-ol
CID 67913122
[2-(2,3-dimethoxyphenyl)-6-methoxynaphthalen-1-yl]-(4-methoxyphenyl)methanone
CID 19362260
6,25-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene
CID 122386604

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene?
The IUPAC name of 1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene (CID 15364465) is 1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene.
What is the SMILES notation for 1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene?
The canonical SMILES for 1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene is COc1ccc2c(ccc3c(Cl)c(/C=C/c4cccc(OC)c4OC)ccc32)c1.
What is the InChIKey of 1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene?
The InChIKey is LRXLRIHMARUNBL-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H21ClO3/c1-27-19-11-14-20-18(15-19)10-13-22-21(20)12-9-16(24(22)26)7-8-17-5-4-6-23(28-2)25(17)29-3/h4-15H,1-3H3/b8-7+.
What are the key properties of 1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene?
1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene has a molecular weight of 404.89 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methoxyphenanthrene is sourced from PubChem (CID 15364465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).